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ENAMINE-ZINC00155615

 MMsINC code: MMs01225809
Type: Neutral
Formula: C7H5ClN4S
SMILES:   Clc1cc(-n2nnnc2S)ccc1
InChI:   InChI=1/C7H5ClN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.664 g/mol  logS: -3.40734  SlogP: 1.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288768  Sterimol/B1: 2.72068  Sterimol/B2: 2.75773  Sterimol/B3: 3.11977
  Sterimol/B4: 5.99287  Sterimol/L: 10.6012 
 
 Surface and Volume Properties
  Accessible surface: 367.364  Positive charged surface: 98.7469  Negative charged surface: 234.815  Volume: 170.875
  Hydrophobic surface: 258.824  Hydrophilic surface: 108.54
 
 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.