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OTAVA-ZINC04991166

 MMsINC code: MMs02586348
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(NC)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H10N2O4S/c1-6-3-4-7(10(11)12)5-8(6)15(13,14)9-2/h3-5,9H,1-2H3

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Potential Energy
Epot(MMFF94)=32.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -2.17356  SlogP: 0.81132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168582  Sterimol/B1: 2.50547  Sterimol/B2: 3.48428  Sterimol/B3: 3.83307
  Sterimol/B4: 6.44732  Sterimol/L: 11.1559 
 
 Surface and Volume Properties
  Accessible surface: 389.719  Positive charged surface: 188.337  Negative charged surface: 201.383  Volume: 185.125
  Hydrophobic surface: 227.697  Hydrophilic surface: 162.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.