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CHEMBRIDGE-ZINC02852878

 MMsINC code: MMs00727158
Type: Neutral
Formula: C12H11ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCCC#N)n1C
InChI:   InChI=1/C12H11ClN4S/c1-17-11(9-4-2-5-10(13)8-9)15-16-12(17)18-7-3-6-14/h2,4-5,8H,3,7H2,1H3

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Potential Energy
Epot(MMFF94)=38.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.767 g/mol  logS: -5.17977  SlogP: 3.50048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143105  Sterimol/B1: 2.19726  Sterimol/B2: 2.28619  Sterimol/B3: 2.82652
  Sterimol/B4: 6.05627  Sterimol/L: 16.7238 
 
 Surface and Volume Properties
  Accessible surface: 495.982  Positive charged surface: 255.91  Negative charged surface: 240.072  Volume: 248.75
  Hydrophobic surface: 343.777  Hydrophilic surface: 152.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.