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CHEMSTAR-ZINC04151068

 MMsINC code: MMs01109147
Type: Neutral
Formula: C7H7ClN2O4S
SMILES:   Clc1ccc(NS(=O)(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H7ClN2O4S/c1-15(13,14)9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,1H3

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Potential Energy
Epot(MMFF94)=43.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.662 g/mol  logS: -2.74738  SlogP: 1.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142374  Sterimol/B1: 2.03401  Sterimol/B2: 3.84849  Sterimol/B3: 4.44813
  Sterimol/B4: 4.88183  Sterimol/L: 11.7602 
 
 Surface and Volume Properties
  Accessible surface: 390.851  Positive charged surface: 142.181  Negative charged surface: 248.67  Volume: 184.25
  Hydrophobic surface: 229.314  Hydrophilic surface: 161.537
 
 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.