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CHEMBRIDGE-ZINC01165072

 MMsINC code: MMs00677426
Type: Neutral
Formula: C13H9N3OS2
SMILES:   S1\C(=C\c2cn[nH]c2-c2ccccc2)\C(=O)NC1=S
InChI:   InChI=1/C13H9N3OS2/c17-12-10(19-13(18)15-12)6-9-7-14-16-11(9)8-4-2-1-3-5-8/h1-7H,(H,14,16)(H,15,17,18)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.367 g/mol  logS: -5.17516  SlogP: 2.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478773  Sterimol/B1: 2.59079  Sterimol/B2: 3.0621  Sterimol/B3: 3.58787
  Sterimol/B4: 6.78222  Sterimol/L: 15.173 
 
 Surface and Volume Properties
  Accessible surface: 476.856  Positive charged surface: 216.642  Negative charged surface: 260.214  Volume: 248.5
  Hydrophobic surface: 231.964  Hydrophilic surface: 244.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.