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ASINEX-ZINC00318759

 MMsINC code: MMs00117711
Type: Neutral
Formula: C17H14ClNO2S
SMILES:   Clc1ccc(cc1)CNS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H14ClNO2S/c18-16-8-5-13(6-9-16)12-19-22(20,21)17-10-7-14-3-1-2-4-15(14)11-17/h1-11,19H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.823 g/mol  logS: -5.60293  SlogP: 4.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968577  Sterimol/B1: 3.19844  Sterimol/B2: 3.49342  Sterimol/B3: 5.26687
  Sterimol/B4: 6.02501  Sterimol/L: 17.1045 
 
 Surface and Volume Properties
  Accessible surface: 557.305  Positive charged surface: 238.573  Negative charged surface: 307.66  Volume: 294
  Hydrophobic surface: 474.653  Hydrophilic surface: 82.652
 
 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.