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NCID-ZINC01861879

 MMsINC code: MMs02373965
Type: Neutral
Formula: C12H8O2S2
SMILES:   s1cccc1C(=O)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C12H8O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-8H/b6-5+

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Potential Energy
Epot(MMFF94)=38.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -3.9082  SlogP: 3.4314  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.98513e-07  Sterimol/B1: 2.18506  Sterimol/B2: 2.1913  Sterimol/B3: 3.45179
  Sterimol/B4: 3.91467  Sterimol/L: 15.7841 
 
 Surface and Volume Properties
  Accessible surface: 450.528  Positive charged surface: 159.016  Negative charged surface: 291.512  Volume: 219
  Hydrophobic surface: 376.261  Hydrophilic surface: 74.267
 
 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.