Molecule Details

MAK-UNK-1cb0e944-12 View Submission
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1
Molecular Properties
SMILES:
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1
MW: 347.462
Fraction sp3: 0.62
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 112.73
cLogP: -0.2769
Covalent Warhead: ✗
Covalent Fragment: ✗

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

View

NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-8
0.487

View
NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-6
0.487

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.481

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.481

View
NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-5
0.425

View
NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-10
0.425

View
O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.382

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.360

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CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.360

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.353

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.346

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.338

View
NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.330

View
O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.326

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.325

View
Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.316

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.312

View
CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.305

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.305

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.298

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.298

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-7
0.296

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-5e88aa6a-9
0.296

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.294

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.294

View
CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.293

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.293

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-5e88aa6a-4
0.290

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-1cb0e944-2
0.290

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.287

View
O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.281

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.281

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.273

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.272

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Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.270

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.266

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O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1

NIY-UNK-62612a68-6
0.265

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CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-83e03154-1
0.263

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.262

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.260

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.256

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.253

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C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12

HAR-NEW-e34cb1ae-2
0.250

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.250

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.250

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.247

View
NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.247

View
O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.247

View
NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2

PET-SGC-908c18f3-1
0.242

View
Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.240

View
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.239

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.239

View
O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.237

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NS(=O)(=O)C1OC(CSCN2CCC(O)CC2)C(O)C1O

MAK-UNK-1cb0e944-11
0.235

View
O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.235

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.235

View
Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.232

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.232

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.229

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.229

View
Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.228

View
C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.227

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.226

View
O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.226

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.226

View
NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.226

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.226

View
O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.225

View
Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1

ASH-UNK-40b46b30-8
0.225

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.225

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.224

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.224

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2

NAU-LAT-42d4957e-3
0.223

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CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-10
0.221

View
O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.221

View
CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-2
0.220

View
Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.219

View
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.219

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.218

View
CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1

MAK-UNK-acefcb18-28
0.218

View
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-10dfa458-38
0.218

View
COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.218

View
COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.217

View
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.217

View
CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.217

View
CNC1C(O)OCC(O)C1OC(C(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-16
0.217

View
O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O

MAR-TRE-36bf7dba-46
0.214

View
O=C(NCCS(=O)(=O)O)c1conc1CCl

MAR-TRE-a78003aa-92
0.214

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1

WAR-XCH-b6889685-13
0.214

View
O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.214

View
O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.212

View
NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1

MAR-TRE-fd17a9b8-16
0.212

View
O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.212

View
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-42
0.211

View
CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.211

View
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.210

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1

WAR-XCH-b72a1bbc-5
0.209

View
O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.209

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-15
0.209

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.209

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Discussion:

Contributor: Maksym Voznyy - Sat, 28 Mar 2020 04:38:30 +0000