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SIAL-ZINC04826833

MMsINC code: MMs03926153

Type: Neutral
Formula: C13H13NO2S
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)/b11-9-

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Potential Energy
Epot(MMFF94)=61.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -4.07278  SlogP: 3.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301404  Sterimol/B1: 2.07487  Sterimol/B2: 3.72008  Sterimol/B3: 4.99689
  Sterimol/B4: 8.9268  Sterimol/L: 12.0773 
 
 Surface and Volume Properties
  Accessible surface: 459.871  Positive charged surface: 255.233  Negative charged surface: 204.638  Volume: 237.125
  Hydrophobic surface: 290.78  Hydrophilic surface: 169.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03926154
SIAL-ZINC04826833