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PUBCHEM-ZINC05926325

 MMsINC code: MMs03446827
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(NO)=C)C
InChI:   InChI=1/C9H12N2O3S/c1-7(10-12)8-3-5-9(6-4-8)11-15(2,13)14/h3-6,10-12H,1H2,2H3

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Potential Energy
Epot(MMFF94)=49.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.25295  SlogP: 1.0076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764141  Sterimol/B1: 2.29965  Sterimol/B2: 3.1359  Sterimol/B3: 4.51464
  Sterimol/B4: 4.53668  Sterimol/L: 13.5833 
 
 Surface and Volume Properties
  Accessible surface: 420.222  Positive charged surface: 221.559  Negative charged surface: 198.664  Volume: 200.625
  Hydrophobic surface: 215.467  Hydrophilic surface: 204.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.