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OTAVA-ZINC00090698

 MMsINC code: MMs02553971
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S(=O)(=O)(Nc1cc(C)c(O)cc1)c1ccccc1N
InChI:   InChI=1/C13H14N2O3S/c1-9-8-10(6-7-12(9)16)15-19(17,18)13-5-3-2-4-11(13)14/h2-8,15-16H,14H2,1H3

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Potential Energy
Epot(MMFF94)=53.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -2.56612  SlogP: 2.08362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315127  Sterimol/B1: 2.3264  Sterimol/B2: 4.14685  Sterimol/B3: 4.86921
  Sterimol/B4: 6.37547  Sterimol/L: 11.5593 
 
 Surface and Volume Properties
  Accessible surface: 470.529  Positive charged surface: 270.019  Negative charged surface: 200.51  Volume: 244.875
  Hydrophobic surface: 313.584  Hydrophilic surface: 156.945
 
 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.