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CHEMDIV-ZINC00423527

 MMsINC code: MMs00850418
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc(NS(=O)(=O)c2c3ncccc3ccc2)ccc1OC
InChI:   InChI=1/C16H13ClN2O3S/c1-22-14-8-7-12(10-13(14)17)19-23(20,21)15-6-2-4-11-5-3-9-18-16(11)15/h2-10,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -4.41993  SlogP: 3.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262396  Sterimol/B1: 2.63273  Sterimol/B2: 4.22089  Sterimol/B3: 4.94298
  Sterimol/B4: 7.00416  Sterimol/L: 13.2069 
 
 Surface and Volume Properties
  Accessible surface: 539.719  Positive charged surface: 294.716  Negative charged surface: 240.639  Volume: 293
  Hydrophobic surface: 453.756  Hydrophilic surface: 85.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.