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ASINEX-ZINC00879622

 MMsINC code: MMs00205294
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C19H14ClN3O2S/c1-10-16(17(23-25-10)12-5-2-3-7-14(12)20)18(24)22-19-13(9-21)11-6-4-8-15(11)26-19/h2-3,5,7H,4,6,8H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -6.33361  SlogP: 4.97754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124374  Sterimol/B1: 2.2655  Sterimol/B2: 3.3617  Sterimol/B3: 5.78792
  Sterimol/B4: 10.2429  Sterimol/L: 15.0531 
 
 Surface and Volume Properties
  Accessible surface: 616.199  Positive charged surface: 311.8  Negative charged surface: 304.399  Volume: 335.125
  Hydrophobic surface: 507.009  Hydrophilic surface: 109.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.