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ASINEX-ZINC00249322

 MMsINC code: MMs00099188
Type: Neutral
Formula: C10H8ClNO2S2
SMILES:   Clc1cc(NS(=O)(=O)c2sccc2)ccc1
InChI:   InChI=1/C10H8ClNO2S2/c11-8-3-1-4-9(7-8)12-16(13,14)10-5-2-6-15-10/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.764 g/mol  logS: -3.74602  SlogP: 3.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293489  Sterimol/B1: 2.59957  Sterimol/B2: 3.28815  Sterimol/B3: 5.6778
  Sterimol/B4: 6.00311  Sterimol/L: 10.9124 
 
 Surface and Volume Properties
  Accessible surface: 431.578  Positive charged surface: 152.627  Negative charged surface: 278.952  Volume: 218.5
  Hydrophobic surface: 348.481  Hydrophilic surface: 83.097
 
 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.