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SIAL-ZINC04826833

 MMsINC code: MMs03926154
Type: Ionized
Formula: C13H12NO2S-
SMILES:   S(C)c1ccc(cc1/C(=C(\C#N)/C(=O)[O-])/C)C
InChI:   InChI=1/C13H13NO2S/c1-8-4-5-12(17-3)10(6-8)9(2)11(7-14)13(15)16/h4-6H,1-3H3,(H,15,16)/p-1/b11-9-

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Potential Energy
Epot(MMFF94)=42.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.33323  SlogP: 1.7639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285819  Sterimol/B1: 2.98696  Sterimol/B2: 4.04623  Sterimol/B3: 4.36875
  Sterimol/B4: 6.66538  Sterimol/L: 12.2491 
 
 Surface and Volume Properties
  Accessible surface: 448.937  Positive charged surface: 217.133  Negative charged surface: 231.803  Volume: 236.5
  Hydrophobic surface: 285.287  Hydrophilic surface: 163.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03926153
SIAL-ZINC04826833