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ENAMINE-ZINC01737434

MMsINC code: MMs01243739

Type: Neutral
Formula: C12H10O2S2
SMILES:   s1c(ccc1C(=O)C)-c1sc(cc1)C(=O)C
InChI:   InChI=1/C12H10O2S2/c1-7(13)9-3-5-11(15-9)12-6-4-10(16-12)8(2)14/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -3.98674  SlogP: 3.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00799515  Sterimol/B1: 2.37535  Sterimol/B2: 2.5142  Sterimol/B3: 3.23284
  Sterimol/B4: 5.06193  Sterimol/L: 15.5629 
 
 Surface and Volume Properties
  Accessible surface: 451.953  Positive charged surface: 208.496  Negative charged surface: 243.458  Volume: 225.125
  Hydrophobic surface: 370.354  Hydrophilic surface: 81.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.