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ENAMINE-ZINC02071667

 MMsINC code: MMs01247846
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)ccc1O
InChI:   InChI=1/C16H12ClNO3S/c17-15-10-13(6-8-16(15)19)18-22(20,21)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,18-19H

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Potential Energy
Epot(MMFF94)=52.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.795 g/mol  logS: -5.29694  SlogP: 3.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164467  Sterimol/B1: 3.24156  Sterimol/B2: 3.73183  Sterimol/B3: 4.14227
  Sterimol/B4: 7.29988  Sterimol/L: 13.5633 
 
 Surface and Volume Properties
  Accessible surface: 522.389  Positive charged surface: 238.552  Negative charged surface: 274.109  Volume: 284.75
  Hydrophobic surface: 396.282  Hydrophilic surface: 126.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.