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MAYBRIDGE-ZINC00094396

 MMsINC code: MMs02130788
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13ClN2O2S/c1-11-2-8-14(9-3-11)20(18,19)17-16-10-12-4-6-13(15)7-5-12/h2-10,17H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=78.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.72085  SlogP: 2.96082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907256  Sterimol/B1: 2.57775  Sterimol/B2: 2.72076  Sterimol/B3: 4.86859
  Sterimol/B4: 7.84164  Sterimol/L: 14.8258 
 
 Surface and Volume Properties
  Accessible surface: 534.904  Positive charged surface: 247.879  Negative charged surface: 287.025  Volume: 270.75
  Hydrophobic surface: 426.334  Hydrophilic surface: 108.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.