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CHEMBRIDGE-ZINC04804035

 MMsINC code: MMs00787339
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OCC=C)=O
InChI:   InChI=1/C13H14N2O2S2/c1-3-6-17-12(16)10-8(2)14-13(18)15-11(10)9-5-4-7-19-9/h3-5,7,11H,1,6H2,2H3,(H2,14,15,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.0371  SlogP: 2.3656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127802  Sterimol/B1: 2.29492  Sterimol/B2: 2.94974  Sterimol/B3: 4.30309
  Sterimol/B4: 7.93924  Sterimol/L: 14.4015 
 
 Surface and Volume Properties
  Accessible surface: 494.342  Positive charged surface: 246.47  Negative charged surface: 247.872  Volume: 264.25
  Hydrophobic surface: 299.782  Hydrophilic surface: 194.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.