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CHEMSTAR-ZINC01680880

 MMsINC code: MMs01079011
Type: Ionized
Formula: C6H3ClNO5S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]
InChI:   InChI=1/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=37.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.611 g/mol  logS: -3.03099  SlogP: 1.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399766  Sterimol/B1: 3.05194  Sterimol/B2: 3.05263  Sterimol/B3: 3.36617
  Sterimol/B4: 5.27264  Sterimol/L: 10.5399 
 
 Surface and Volume Properties
  Accessible surface: 353.288  Positive charged surface: 69.9644  Negative charged surface: 283.324  Volume: 158.25
  Hydrophobic surface: 164.665  Hydrophilic surface: 188.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs01079010
CHEMSTAR-ZINC01680880