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PUBCHEM-ZINC02584003

 MMsINC code: MMs02904480
Type: Ionized
Formula: C6H6ClN2O3S-
SMILES:   Clc1cc(N)c(O)cc1S(=O)([O-])=[NH]
InChI:   InChI=1/C6H6ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2H,8H2,(H2-,9,10,11,12)/q-1

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Potential Energy
Epot(MMFF94)=31.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.644 g/mol  logS: -1.7291  SlogP: 0.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481863  Sterimol/B1: 3.16053  Sterimol/B2: 3.23606  Sterimol/B3: 3.29471
  Sterimol/B4: 5.22994  Sterimol/L: 10.6089 
 
 Surface and Volume Properties
  Accessible surface: 352.447  Positive charged surface: 135.577  Negative charged surface: 216.87  Volume: 162.125
  Hydrophobic surface: 150.596  Hydrophilic surface: 201.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02904479
PUBCHEM-ZINC02584003