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CHEMBRIDGE-ZINC00457858

 MMsINC code: MMs00621714
Type: Neutral
Formula: C13H13NOS2
SMILES:   S1C(=O)/C(/N=C1SC)=C/c1ccc(cc1)CC
InChI:   InChI=1/C13H13NOS2/c1-3-9-4-6-10(7-5-9)8-11-12(15)17-13(14-11)16-2/h4-8H,3H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=57.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -5.38119  SlogP: 3.58227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416329  Sterimol/B1: 2.20821  Sterimol/B2: 3.55334  Sterimol/B3: 4.84964
  Sterimol/B4: 5.51887  Sterimol/L: 13.8842 
 
 Surface and Volume Properties
  Accessible surface: 466.404  Positive charged surface: 222.606  Negative charged surface: 243.798  Volume: 247.625
  Hydrophobic surface: 289.685  Hydrophilic surface: 176.719
 
 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.