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CHEMBRIDGE-ZINC00475178

 MMsINC code: MMs00628813
Type: Neutral
Formula: C13H14N2OS
SMILES:   S1CCN=C1NC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C13H14N2OS/c1-10-2-4-11(5-3-10)6-7-12(16)15-13-14-8-9-17-13/h2-7H,8-9H2,1H3,(H,14,15,16)/b7-6+

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Potential Energy
Epot(MMFF94)=41.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.18951  SlogP: 2.22722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734658  Sterimol/B1: 2.38591  Sterimol/B2: 2.51236  Sterimol/B3: 3.15957
  Sterimol/B4: 4.55519  Sterimol/L: 16.6413 
 
 Surface and Volume Properties
  Accessible surface: 490.145  Positive charged surface: 296.798  Negative charged surface: 193.346  Volume: 238.25
  Hydrophobic surface: 374.2  Hydrophilic surface: 115.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.