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ENAMINE-ZINC00065416

 MMsINC code: MMs01222829
Type: Neutral
Formula: C16H18ClNO3S
SMILES:   Clc1c(C)c(NS(=O)(=O)c2ccccc2)cc(C(C)C)c1O
InChI:   InChI=1/C16H18ClNO3S/c1-10(2)13-9-14(11(3)15(17)16(13)19)18-22(20,21)12-7-5-4-6-8-12/h4-10,18-19H,1-3H3

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Potential Energy
Epot(MMFF94)=63.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -4.77044  SlogP: 4.27822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266068  Sterimol/B1: 2.36043  Sterimol/B2: 4.11835  Sterimol/B3: 5.05708
  Sterimol/B4: 8.14831  Sterimol/L: 12.5969 
 
 Surface and Volume Properties
  Accessible surface: 520.416  Positive charged surface: 262.731  Negative charged surface: 257.685  Volume: 302.75
  Hydrophobic surface: 377.129  Hydrophilic surface: 143.287
 
 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.