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PUBCHEM-ZINC05495272

 MMsINC code: MMs03286253
Type: Tautomer
Formula: C10H11NO2S
SMILES:   Sc1ccc(NC(=O)\C=C(\O)/C)cc1
InChI:   InChI=1/C10H11NO2S/c1-7(12)6-10(13)11-8-2-4-9(14)5-3-8/h2-6,12,14H,1H3,(H,11,13)/b7-6+

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Potential Energy
Epot(MMFF94)=52.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -2.79221  SlogP: 2.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476879  Sterimol/B1: 2.22842  Sterimol/B2: 2.38124  Sterimol/B3: 3.41787
  Sterimol/B4: 5.09033  Sterimol/L: 14.1268 
 
 Surface and Volume Properties
  Accessible surface: 417.428  Positive charged surface: 224.621  Negative charged surface: 192.807  Volume: 193.375
  Hydrophobic surface: 280.64  Hydrophilic surface: 136.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03286249
PUBCHEM-ZINC05495272