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CHEMBRIDGE-ZINC00306489

 MMsINC code: MMs00605169
Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1cc(ccc1)C1=NNC(=S)N1Cc1ccccc1
InChI:   InChI=1/C15H12ClN3S/c16-13-8-4-7-12(9-13)14-17-18-15(20)19(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -5.56466  SlogP: 3.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220135  Sterimol/B1: 2.40013  Sterimol/B2: 3.04379  Sterimol/B3: 5.51288
  Sterimol/B4: 8.14253  Sterimol/L: 12.193 
 
 Surface and Volume Properties
  Accessible surface: 495.194  Positive charged surface: 211.451  Negative charged surface: 283.743  Volume: 273.125
  Hydrophobic surface: 358.015  Hydrophilic surface: 137.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.