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PUBCHEM-ZINC02913835

 MMsINC code: MMs02958472
Type: Neutral
Formula: C15H13FN2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.341 g/mol  logS: -3.95373  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164009  Sterimol/B1: 2.70797  Sterimol/B2: 2.85517  Sterimol/B3: 6.03293
  Sterimol/B4: 6.33694  Sterimol/L: 16.0169 
 
 Surface and Volume Properties
  Accessible surface: 536.132  Positive charged surface: 238.551  Negative charged surface: 297.581  Volume: 293.125
  Hydrophobic surface: 315.433  Hydrophilic surface: 220.699
 
 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


MMs02958473
PUBCHEM-ZINC02913835