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PUBCHEM-ZINC00474283

 MMsINC code: MMs02688175
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S=C1N(CC)C(=O)/C(/N1C)=C\c1ccc(O)cc1
InChI:   InChI=1/C13H14N2O2S/c1-3-15-12(17)11(14(2)13(15)18)8-9-4-6-10(16)7-5-9/h4-8,16H,3H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=72.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.70493  SlogP: 1.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605747  Sterimol/B1: 2.32016  Sterimol/B2: 3.69364  Sterimol/B3: 3.70385
  Sterimol/B4: 5.21257  Sterimol/L: 15.0103 
 
 Surface and Volume Properties
  Accessible surface: 466.988  Positive charged surface: 274.973  Negative charged surface: 192.015  Volume: 243.125
  Hydrophobic surface: 292.751  Hydrophilic surface: 174.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.