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ENAMINE-ZINC03217701

 MMsINC code: MMs01311283
Type: Neutral
Formula: C11H10O2S2
SMILES:   s1cccc1C(=O)CSCc1occc1
InChI:   InChI=1/C11H10O2S2/c12-10(11-4-2-6-15-11)8-14-7-9-3-1-5-13-9/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -4.00781  SlogP: 3.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033786  Sterimol/B1: 2.97912  Sterimol/B2: 3.22292  Sterimol/B3: 3.49469
  Sterimol/B4: 4.02316  Sterimol/L: 15.6847 
 
 Surface and Volume Properties
  Accessible surface: 450.108  Positive charged surface: 202.535  Negative charged surface: 247.573  Volume: 212.625
  Hydrophobic surface: 369.772  Hydrophilic surface: 80.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.