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ENAMINE-ZINC06848281

 MMsINC code: MMs01704842
Type: Ionized
Formula: C15H12ClN2O6S-
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]
InChI:   InChI=1/C15H13ClN2O6S/c16-11-6-4-10(5-7-11)14(9-15(19)20)17-25(23,24)13-3-1-2-12(8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2735 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: 0.343857  Sterimol/B1: 3.34021  Sterimol/B2: 4.86444  Sterimol/B3: 5.36822
  Sterimol/B4: 6.09099  Sterimol/L: 13.1645 
 
 Surface and Volume Properties
  Accessible surface: 528.251  Positive charged surface: 194.79  Negative charged surface: 333.461  Volume: 306.75
  Hydrophobic surface: 299.093  Hydrophilic surface: 229.158
 
 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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MMs01704841
ENAMINE-ZINC06848281