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MAYBRIDGE-ZINC00128456

 MMsINC code: MMs02136755
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(Cc1ccc([N+](=O)[O-])cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C15H14N2O6S/c18-15(19)14(10-11-6-8-12(9-7-11)17(20)21)16-24(22,23)13-4-2-1-3-5-13/h1-9,14,16H,10H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.8383  SlogP: 1.56897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292929  Sterimol/B1: 2.25661  Sterimol/B2: 3.16324  Sterimol/B3: 5.43209
  Sterimol/B4: 6.51527  Sterimol/L: 13.0314 
 
 Surface and Volume Properties
  Accessible surface: 496.283  Positive charged surface: 231.141  Negative charged surface: 265.143  Volume: 292
  Hydrophobic surface: 269.965  Hydrophilic surface: 226.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02136756
MAYBRIDGE-ZINC00128456