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CHEMBRIDGE-ZINC00506767

 MMsINC code: MMs00630488
Type: Neutral
Formula: C13H14N2OS2
SMILES:   S1CCN2C1=Nc1sc3CC(CCc3c1C2=O)C
InChI:   InChI=1/C13H14N2OS2/c1-7-2-3-8-9(6-7)18-11-10(8)12(16)15-4-5-17-13(15)14-11/h7H,2-6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -4.85118  SlogP: 3.06294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029941  Sterimol/B1: 2.79291  Sterimol/B2: 3.1027  Sterimol/B3: 3.43161
  Sterimol/B4: 5.10724  Sterimol/L: 14.6449 
 
 Surface and Volume Properties
  Accessible surface: 464.508  Positive charged surface: 292.638  Negative charged surface: 171.87  Volume: 245.5
  Hydrophobic surface: 338.697  Hydrophilic surface: 125.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.