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ASINEX-ZINC01683624

 MMsINC code: MMs00255724
Type: Ionized
Formula: C6H5ClNO4S-
SMILES:   Clc1cc(N)c(O)c(S(=O)(=O)[O-])c1
InChI:   InChI=1/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)/p-1

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Potential Energy
Epot(MMFF94)=15.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.628 g/mol  logS: -1.59969  SlogP: 0.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412089  Sterimol/B1: 3.04954  Sterimol/B2: 3.04964  Sterimol/B3: 4.68321
  Sterimol/B4: 4.85861  Sterimol/L: 9.66107 
 
 Surface and Volume Properties
  Accessible surface: 353.986  Positive charged surface: 123.192  Negative charged surface: 230.794  Volume: 153.25
  Hydrophobic surface: 160.666  Hydrophilic surface: 193.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00255723
ASINEX-ZINC01683624