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CHEMBRIDGE-ZINC04755372

 MMsINC code: MMs00784866
Type: Neutral
Formula: C15H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCC)=C\c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H17NOS2/c1-5-18-15-16-13(14(17)19-15)8-12-10(3)6-9(2)7-11(12)4/h6-8H,5H2,1-4H3/b13-8-

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Potential Energy
Epot(MMFF94)=67.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -6.14102  SlogP: 4.33526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17803  Sterimol/B1: 2.72003  Sterimol/B2: 2.92643  Sterimol/B3: 5.15449
  Sterimol/B4: 8.88011  Sterimol/L: 11.4863 
 
 Surface and Volume Properties
  Accessible surface: 512.286  Positive charged surface: 273.48  Negative charged surface: 238.807  Volume: 279
  Hydrophobic surface: 346.389  Hydrophilic surface: 165.897
 
 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.