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PUBCHEM-ZINC04773702

 MMsINC code: MMs03169087
Type: Neutral
Formula: C9H13NS2
SMILES:   S(Cc1nc(ccc1)CSC)C
InChI:   InChI=1/C9H13NS2/c1-11-6-8-4-3-5-9(10-8)7-12-2/h3-5H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -2.36346  SlogP: 3.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456529  Sterimol/B1: 2.4025  Sterimol/B2: 2.75677  Sterimol/B3: 3.50099
  Sterimol/B4: 6.68723  Sterimol/L: 13.6935 
 
 Surface and Volume Properties
  Accessible surface: 434.595  Positive charged surface: 254.558  Negative charged surface: 180.037  Volume: 196.875
  Hydrophobic surface: 340.05  Hydrophilic surface: 94.545
 
 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.