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PUBCHEM-ZINC05626318

 MMsINC code: MMs03328705
Type: Neutral
Formula: C10H8ClN3OS
SMILES:   Clc1ccccc1CSC1=NC(=O)C=NN1
InChI:   InChI=1/C10H8ClN3OS/c11-8-4-2-1-3-7(8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.713 g/mol  logS: -4.1833  SlogP: 2.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761129  Sterimol/B1: 2.42273  Sterimol/B2: 3.79632  Sterimol/B3: 4.03967
  Sterimol/B4: 5.95294  Sterimol/L: 14.4473 
 
 Surface and Volume Properties
  Accessible surface: 439.423  Positive charged surface: 211.473  Negative charged surface: 227.949  Volume: 211
  Hydrophobic surface: 255.225  Hydrophilic surface: 184.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.