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NCID-ZINC01608423

 MMsINC code: MMs02259895
Type: Neutral
Formula: C7H6OS2
SMILES:   S1CC(=O)c2c(scc2)C1
InChI:   InChI=1/C7H6OS2/c8-6-3-9-4-7-5(6)1-2-10-7/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -2.61074  SlogP: 2.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615785  Sterimol/B1: 2.66633  Sterimol/B2: 2.99758  Sterimol/B3: 3.42878
  Sterimol/B4: 4.96901  Sterimol/L: 9.71521 
 
 Surface and Volume Properties
  Accessible surface: 321.337  Positive charged surface: 143.502  Negative charged surface: 177.836  Volume: 143.25
  Hydrophobic surface: 226.316  Hydrophilic surface: 95.021
 
 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.