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PUBCHEM-ZINC06251822

 MMsINC code: MMs03639237
Type: Neutral
Formula: C12H9ClN4S2
SMILES:   Clc1ccccc1CSC=1NNC(=S)C2=NC=NC=12
InChI:   InChI=1/C12H9ClN4S2/c13-8-4-2-1-3-7(8)5-19-12-10-9(14-6-15-10)11(18)16-17-12/h1-4,6,17H,5H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.817 g/mol  logS: -5.8029  SlogP: 2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773796  Sterimol/B1: 2.424  Sterimol/B2: 4.54789  Sterimol/B3: 4.64486
  Sterimol/B4: 5.938  Sterimol/L: 15.5875 
 
 Surface and Volume Properties
  Accessible surface: 500.75  Positive charged surface: 230.77  Negative charged surface: 269.98  Volume: 255.25
  Hydrophobic surface: 262.451  Hydrophilic surface: 238.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.