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PUBCHEM-ZINC03138769

 MMsINC code: MMs03000459
Type: Neutral
Formula: C15H8N2O2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C#N)\C(=O)NC1=S
InChI:   InChI=1/C15H8N2O2S2/c16-8-9-1-3-10(4-2-9)12-6-5-11(19-12)7-13-14(18)17-15(20)21-13/h1-7H,(H,17,18,20)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -6.84162  SlogP: 3.30708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024003  Sterimol/B1: 2.33655  Sterimol/B2: 2.39914  Sterimol/B3: 3.61757
  Sterimol/B4: 7.1157  Sterimol/L: 16.7936 
 
 Surface and Volume Properties
  Accessible surface: 519.37  Positive charged surface: 218.289  Negative charged surface: 301.081  Volume: 268.875
  Hydrophobic surface: 259.669  Hydrophilic surface: 259.701
 
 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.