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CHEMDIV-ZINC06752182

 MMsINC code: MMs01015325
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   Clc1cc(NC(=O)CSc2[nH]c3c(n2)cncc3)c(OC)cc1
InChI:   InChI=1/C15H13ClN4O2S/c1-22-13-3-2-9(16)6-11(13)18-14(21)8-23-15-19-10-4-5-17-7-12(10)20-15/h2-7H,8H2,1H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -4.95068  SlogP: 3.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101835  Sterimol/B1: 2.3706  Sterimol/B2: 2.51021  Sterimol/B3: 3.05078
  Sterimol/B4: 8.61102  Sterimol/L: 18.3352 
 
 Surface and Volume Properties
  Accessible surface: 590.682  Positive charged surface: 371.278  Negative charged surface: 219.404  Volume: 299.625
  Hydrophobic surface: 441.36  Hydrophilic surface: 149.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01015326
CHEMDIV-ZINC06752182