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APOLLO-ZINC01081545

 MMsINC code: MMs00049052
Type: Ionized
Formula: C6H3Cl3NO2S-
SMILES:   Clc1cc(Cl)cc(Cl)c1S(=O)([O-])=[NH]
InChI:   InChI=1/C6H3Cl3NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H-,10,11,12)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.52 g/mol  logS: -3.83875  SlogP: 2.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858417  Sterimol/B1: 3.08678  Sterimol/B2: 3.14173  Sterimol/B3: 3.76863
  Sterimol/B4: 5.86612  Sterimol/L: 11.0361 
 
 Surface and Volume Properties
  Accessible surface: 367.557  Positive charged surface: 67.477  Negative charged surface: 300.08  Volume: 175.125
  Hydrophobic surface: 273.706  Hydrophilic surface: 93.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00049051
APOLLO-ZINC01081545