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IFLAB-ZINC04134540

 MMsINC code: MMs02019447
Type: Ionized
Formula: C15H12ClN2O6S-
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(=O)[O-])c2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H13ClN2O6S/c16-12-7-6-11(8-14(12)18(21)22)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.788 g/mol  logS: -4.65349  SlogP: 1.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384572  Sterimol/B1: 2.35821  Sterimol/B2: 3.52284  Sterimol/B3: 5.18849
  Sterimol/B4: 8.45986  Sterimol/L: 13.2409 
 
 Surface and Volume Properties
  Accessible surface: 513.534  Positive charged surface: 194.445  Negative charged surface: 319.089  Volume: 305.125
  Hydrophobic surface: 282.518  Hydrophilic surface: 231.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02019446
IFLAB-ZINC04134540