Molecule Details

THO-SYG-98fc3427-7 View Submission
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO
Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO
MW: 474.11
Fraction sp3: 0.32
HBA: 7
HBD: 2
Rotatable Bonds: 8
TPSA: 123.39
cLogP: 2.35
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Activated double bonds (3)

Filter88_ene_sulfone

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.798

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.755

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.670

View
O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-10
0.520

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O=C(CCl)N(c1ccc(CO)c(CCc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-11
0.452

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.429

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.424

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1

THO-SYG-98fc3427-8
0.423

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O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.418

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1

THO-SYG-98fc3427-9
0.402

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.396

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.379

View
O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.376

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O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-1
0.375

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.370

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.350

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.350

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.350

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.349

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.345

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.345

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.339

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.339

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.337

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-3
0.336

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-19
0.336

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CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.333

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1

SAL-INS-1c7a5a55-7
0.333

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-5
0.330

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=S)NC2

MAK-UNK-516d8086-9
0.330

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CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.330

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.327

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CCNc1ncc(C#N)cc1Cc1cc2c(cn1)CNC2=O

MAK-UNK-516d8086-20
0.327

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.327

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N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1

FAB-NA_-a0010840-3
0.326

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.324

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.324

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N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.324

View
O=C(CCl)N(c1ccc(-c2ccc3oc4ccc5ccccc5c4c3c2)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-5
0.320

View
O=C(CCl)N(c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-3
0.317

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.317

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.316

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.316

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O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-8
0.315

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.315

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.314

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.314

View
CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.312

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.312

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.312

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.308

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N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1

FAB-NA_-a0010840-1
0.307

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.304

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CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.301

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.300

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.300

View
O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1

SEL-UNI-49ab05bd-2
0.295

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.290

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N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.289

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.287

View
CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.284

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.284

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.280

View
CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.279

View
CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.277

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.275

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.271

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.270

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CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.270

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.270

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.269

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.268

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.266

View
CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.266

View
N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-11
0.265

View
CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.265

View
CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.264

View
CCNc1ncc(C#[N+2])cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-17
0.263

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.262

View
CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.260

View
CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.259

View
CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.259

View
CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.257

View
O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.257

View
CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.256

View
CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.254

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CCNc1ncc(OC)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-23
0.254

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CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.252

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CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2
0.252

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.250

View
CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C

SEL-UNI-8426c22c-1
0.250

View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.250

View
CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.248

View
CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.248

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.248

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.248

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CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-2
0.246

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CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27
0.246

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CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-5
0.246

View
O=C(CCl)N1CCC(C(=O)N(CC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c2ccc3ccccc3c2)CC1

SAD-SAT-9a6c5cf3-8
0.244

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Discussion:

Contributor: Thomas Baikstis, Sygnature Discovery - Fri, 22 May 2020 09:42:15 +0000