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PUBCHEM-ZINC04152542

 MMsINC code: MMs03094207
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=O)(\N=C(/NO)\c1ccccc1)CC
InChI:   InChI=1/C9H12N2O3S/c1-2-15(13,14)11-9(10-12)8-6-4-3-5-7-8/h3-7,12H,2H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=86.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -2.08546  SlogP: 0.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221538  Sterimol/B1: 3.02419  Sterimol/B2: 3.06726  Sterimol/B3: 3.68982
  Sterimol/B4: 5.41511  Sterimol/L: 13.6591 
 
 Surface and Volume Properties
  Accessible surface: 427.088  Positive charged surface: 248.603  Negative charged surface: 178.485  Volume: 197.5
  Hydrophobic surface: 286.882  Hydrophilic surface: 140.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.