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CHEMBRIDGE-ZINC03002125

 MMsINC code: MMs00750511
Type: Neutral
Formula: C15H13NOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C/C=C/c1ccccc1
InChI:   InChI=1/C15H13NOS2/c1-2-11-18-15-16-13(14(17)19-15)10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2/b9-6+,13-10+

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Potential Energy
Epot(MMFF94)=57.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -5.70755  SlogP: 4.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928738  Sterimol/B1: 2.32733  Sterimol/B2: 2.93685  Sterimol/B3: 3.2831
  Sterimol/B4: 6.52779  Sterimol/L: 18.6006 
 
 Surface and Volume Properties
  Accessible surface: 537.93  Positive charged surface: 249.7  Negative charged surface: 288.23  Volume: 271.125
  Hydrophobic surface: 349.154  Hydrophilic surface: 188.776
 
 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.