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PUBCHEM-ZINC02136467

 MMsINC code: MMs02875448
Type: Neutral
Formula: C15H13NO2S
SMILES:   SCc1cc(ccc1)-c1cc(ccc1)CON=C=O
InChI:   InChI=1/C15H13NO2S/c17-11-16-18-9-12-3-1-5-14(7-12)15-6-2-4-13(8-15)10-19/h1-8,19H,9-10H2

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Potential Energy
Epot(MMFF94)=78.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -4.78041  SlogP: 4.0836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536622  Sterimol/B1: 2.55549  Sterimol/B2: 2.67787  Sterimol/B3: 4.40335
  Sterimol/B4: 7.54606  Sterimol/L: 16.2079 
 
 Surface and Volume Properties
  Accessible surface: 526.915  Positive charged surface: 275.049  Negative charged surface: 240.795  Volume: 259.75
  Hydrophobic surface: 339.302  Hydrophilic surface: 187.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.