Molecule Details

IND-SYN-8f867502-2 View Submission
CN1CCOc2ccc(S(N)(=O)=O)cc21
Molecular Properties
SMILES:
CN1CCOc2ccc(S(N)(=O)=O)cc21
MW: 228.273
Fraction sp3: 0.33
HBA: 4
HBD: 1
Rotatable Bonds: 1
TPSA: 72.63
cLogP: 0.1626
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-1989705
Mcule: MCULE-1275686366

Dye 22

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

AAR-POS-d2a4d1df-4

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

AAR-POS-d2a4d1df-4
0.424

View
CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-1
0.410

View
CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-058869ff-1
0.393

View
CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-3
0.393

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.343

View
NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.328

View
NCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-4
0.328

View
CN1CCCc2c(O)cc(S(N)(=O)=O)cc21

JAC-UNI-14c2e728-1
0.328

View
CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14
0.311

View
CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-abcbce68-1
0.307

View
Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.296

View
Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.295

View
CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.295

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.295

View
N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.293

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

MAK-UNK-0b1cbb06-2
0.289

View
CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.284

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CN1c2cc(S(N)(=O)=O)ccc2CC[C@@H]1c1ccn(C[C@@H]2CCOC2)n1

STE-NAN-bafe64f0-1
0.278

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CN1CCCc2ccc(S(=O)(=O)NCN3CCOCC3)cc21

MAK-UNK-0b1cbb06-1
0.275

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

PET-SGC-908c18f3-1
0.275

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.274

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.274

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.271

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.271

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.270

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Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.270

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1

JAN-GHE-1d98ec1c-5
0.269

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.269

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

NAU-LAT-42d4957e-3
0.269

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Cc1cc(CN(CC(=O)N2CCN(C)c3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

FRA-DIA-3f9ae552-1
0.268

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C=CC1=CC=CS1(N)C1CCc2ccc(S(N)(=O)=O)cc2N1C

ASH-SAT-43770c7d-2
0.265

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.263

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2

PET-SGC-616b7348-1
0.262

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21

ASH-UNK-40b46b30-18
0.261

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CN(C)c1cccc(S(N)(=O)=O)c1

MAK-UNK-53da93bf-5
0.259

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.258

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.257

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.257

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.254

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NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.254

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CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

MIH-UNI-6b9ca91a-9
0.253

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.250

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.250

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.250

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CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.246

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C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.246

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NS(=O)(=O)c1ccc2c(c1)N(CCC(=O)c1c[nH]c3ncccc13)CCC2

NAU-LAT-42d4957e-5
0.245

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Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.245

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.245

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CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.244

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.244

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NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.243

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CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.243

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Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

PET-SGC-210d4c30-1
0.243

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.242

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COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21

SAD-SAT-cefd50cc-8
0.241

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.241

View
Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.240

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.240

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

WAR-XCH-b72a1bbc-6
0.239

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.239

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

WAR-XCH-b72a1bbc-5
0.239

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CC(=O)N1Cc2ccccc2C(C2CCc3ccc(S(N)(=O)=O)cc3N2C)C1

HEI-REL-0c990a45-6
0.239

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.238

View
Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.238

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.238

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CC3CC1N(C(=O)CCl)C3)CCC2

MAK-UNK-10799360-15
0.237

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.236

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.236

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N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.236

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.236

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Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.236

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CC1CC=NCC1NC(=O)COCN1CCCc2ccc(S(N)(=O)=O)cc21

WIL-WAB-1289c0dd-2
0.235

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.235

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CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.234

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CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-e061132b-1
0.233

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CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-b46452fc-1
0.233

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.232

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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-19
0.232

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.232

View
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.232

View
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.232

View
COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.231

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.231

View
NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b6889685-45
0.231

View
NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.231

View
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.231

View
Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.231

View
Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

DAR-DIA-37454fd7-1
0.231

View
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1

SAD-SAT-cefd50cc-9
0.230

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Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-56
0.230

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CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.230

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.228

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.228

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-38
0.228

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-1
0.228

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-44
0.228

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-42
0.228

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.227

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.227

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Discussion:

Contributor: indira sen, Syngenta - Tue, 21 Apr 2020 02:46:23 +0000