Molecule Details

AGN-NEW-9315dc74-3 View Submission
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C
Molecular Properties
SMILES:
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C
MW: 301.343
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 88.16
cLogP: 1.51422
Covalent Warhead: ✗
Covalent Fragment: ✗

2-halo pyridine

α-Halogen substituted N-heterocycles

Activated double bonds (3)

Filter88_ene_sulfone

Filter94_2_halo_pyridine

2-halopyridine

Hetero_hetero

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C

AGN-NEW-95323f67-2
1.000

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-95323f67-5
0.618

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-9315dc74-4
0.618

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-6
0.592

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-1
0.592

View
Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-46
0.304

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.298

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.298

View
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-95323f67-3
0.298

View
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-9315dc74-2
0.298

View
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-5
0.276

View
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1
0.276

View
Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.263

View
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.262

View
Cc1ccnc(C)c1NC(=O)C1CC2CC2C1

MAT-POS-590ac91e-20
0.253

View
CC(=O)Nc1c(C)ccnc1NC(=O)CCl

RAF-SAT-b3ff87a1-4
0.240

View
Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.238

View
C#Cc1cccc(CN(C(=O)Nc2c(C)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-6
0.235

View
Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.234

View
COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.234

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Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.231

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.231

View
Cc1ccncc1NC(=O)c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-20
0.225

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-1
0.222

View
C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.221

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.221

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.221

View
C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.221

View
C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-30
0.219

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CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21

BAR-COM-0f94fc3d-51
0.218

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.218

View
Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.218

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1

DAN-RED-da448e80-5
0.217

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Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-b5c94171-1
0.216

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.216

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.213

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.213

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.211

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.211

View
CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.211

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C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-6
0.211

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.210

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CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.210

View
CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-25
0.209

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Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-40
0.209

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Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-29
0.209

View
CO[C@H](C)C(=O)N(C)c1cnccc1C

ERI-UCB-5b47150d-2
0.208

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.207

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-5
0.206

View
CCOc1cnc(-c2c(C)ccnc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-18
0.205

View
Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.205

View
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.204

View
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.204

View
C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-3
0.204

View
C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-11
0.204

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-12
0.204

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.203

View
Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-17
0.202

View
C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnc(C(F)F)cc1C

JOH-UNI-50ce7ec3-5
0.202

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.200

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-4
0.200

View
C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-10
0.200

View
Cc1cc(C(F)F)ncc1N(C(=O)Cc1cccc(Cl)c1)S(=O)(=O)F

JOH-UNI-50ce7ec3-6
0.200

View
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.200

View
COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.200

View
Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.200

View
COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-3
0.198

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.198

View
Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.198

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CS(=C)(=C)N)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-41
0.196

View
C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-7
0.196

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-21
0.196

View
COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2

BAR-COM-0f94fc3d-17
0.196

View
CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.196

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-31
0.196

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.196

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.195

View
Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.195

View
C=CC(=O)NC(C(=O)NC(C)C)c1cccnc1

NIM-UNI-bb9030bf-5
0.195

View
Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.195

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-38
0.194

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-9
0.194

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-37
0.194

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC(C)(C)C)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-40
0.194

View
C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-28
0.194

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-22
0.194

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.194

View
CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.194

View
C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-fad6815c-1
0.193

View
C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-3
0.193

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.193

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.193

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.193

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-18
0.193

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(CC)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-39
0.193

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-19
0.192

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-20
0.192

View
Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.192

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.191

View
CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.191

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Discussion:

Contributor: Agnieszka K. Bronowska, Newcastle University - Fri, 20 Mar 2020 00:39:28 +0000