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PUBCHEM-ZINC01929142

 MMsINC code: MMs02831497
Type: Neutral
Formula: C15H11NO3S
SMILES:   S(=O)(=O)(\C(=C/c1ccc(O)cc1)\C#N)c1ccccc1
InChI:   InChI=1/C15H11NO3S/c16-11-15(10-12-6-8-13(17)9-7-12)20(18,19)14-4-2-1-3-5-14/h1-10,17H/b15-10+

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Potential Energy
Epot(MMFF94)=66.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -3.88026  SlogP: 2.73058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872076  Sterimol/B1: 2.21451  Sterimol/B2: 3.57781  Sterimol/B3: 4.67657
  Sterimol/B4: 5.6271  Sterimol/L: 15.1002 
 
 Surface and Volume Properties
  Accessible surface: 493.598  Positive charged surface: 228.682  Negative charged surface: 264.916  Volume: 254.75
  Hydrophobic surface: 336.535  Hydrophilic surface: 157.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.