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ASINEX-ZINC04548498

 MMsINC code: MMs00351400
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)C
InChI:   InChI=1/C8H10N2O4S/c1-6-5-7(10(11)12)3-4-8(6)9-15(2,13)14/h3-5,9H,1-2H3

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Potential Energy
Epot(MMFF94)=45.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -2.17356  SlogP: 1.27472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136346  Sterimol/B1: 2.01729  Sterimol/B2: 3.01941  Sterimol/B3: 3.27516
  Sterimol/B4: 6.56021  Sterimol/L: 12.1583 
 
 Surface and Volume Properties
  Accessible surface: 391.623  Positive charged surface: 168.19  Negative charged surface: 223.433  Volume: 186.75
  Hydrophobic surface: 227.059  Hydrophilic surface: 164.564
 
 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.