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NCID-ZINC01754934

 MMsINC code: MMs02364135
Type: Neutral
Formula: C8H5ClN2OS
SMILES:   Clc1ccc(cc1)C=1SC(=O)NN=1
InChI:   InChI=1/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.66 g/mol  logS: -3.46027  SlogP: 2.458  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.4357e-07  Sterimol/B1: 2.17685  Sterimol/B2: 2.19315  Sterimol/B3: 2.44855
  Sterimol/B4: 4.8601  Sterimol/L: 13.4677 
 
 Surface and Volume Properties
  Accessible surface: 371.262  Positive charged surface: 135.954  Negative charged surface: 235.309  Volume: 173.5
  Hydrophobic surface: 212.545  Hydrophilic surface: 158.717
 
 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.