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ASINEX-ZINC00920876

 MMsINC code: MMs00220970
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cc(NC(=O)c2c3CCCc3sc2NCc2cccnc2)c(OC)cc1
InChI:   InChI=1/C21H20ClN3O2S/c1-27-17-8-7-14(22)10-16(17)25-20(26)19-15-5-2-6-18(15)28-21(19)24-12-13-4-3-9-23-11-13/h3-4,7-11,24H,2,5-6,12H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -4.98436  SlogP: 5.42454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152961  Sterimol/B1: 2.30914  Sterimol/B2: 4.02323  Sterimol/B3: 7.26516
  Sterimol/B4: 10.1617  Sterimol/L: 14.3905 
 
 Surface and Volume Properties
  Accessible surface: 689.36  Positive charged surface: 447.107  Negative charged surface: 242.253  Volume: 376.5
  Hydrophobic surface: 627.348  Hydrophilic surface: 62.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.