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IFLAB-ZINC00947563

 MMsINC code: MMs01981519
Type: Neutral
Formula: C17H20ClNO3S
SMILES:   Clc1c(C(C)C)c(NS(=O)(=O)c2ccc(cc2)C)cc(C)c1O
InChI:   InChI=1/C17H20ClNO3S/c1-10(2)15-14(9-12(4)17(20)16(15)18)19-23(21,22)13-7-5-11(3)6-8-13/h5-10,19-20H,1-4H3

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Potential Energy
Epot(MMFF94)=88.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.87 g/mol  logS: -5.24436  SlogP: 4.58664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288178  Sterimol/B1: 2.57899  Sterimol/B2: 5.09332  Sterimol/B3: 5.75652
  Sterimol/B4: 7.14438  Sterimol/L: 12.8421 
 
 Surface and Volume Properties
  Accessible surface: 549.512  Positive charged surface: 296.79  Negative charged surface: 252.723  Volume: 315.875
  Hydrophobic surface: 397.59  Hydrophilic surface: 151.922
 
 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.