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PUBCHEM-ZINC00452436

 MMsINC code: MMs02686592
Type: Neutral
Formula: C17H14ClNO3S
SMILES:   Clc1cc(S(=O)(=O)Nc2c3c(ccc2)cccc3)c(OC)cc1
InChI:   InChI=1/C17H14ClNO3S/c1-22-16-10-9-13(18)11-17(16)23(20,21)19-15-8-4-6-12-5-2-3-7-14(12)15/h2-11,19H,1H3

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Potential Energy
Epot(MMFF94)=74.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.822 g/mol  logS: -5.70927  SlogP: 4.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126095  Sterimol/B1: 2.44403  Sterimol/B2: 2.50178  Sterimol/B3: 5.86182
  Sterimol/B4: 8.36488  Sterimol/L: 14.0819 
 
 Surface and Volume Properties
  Accessible surface: 545.405  Positive charged surface: 257.895  Negative charged surface: 276.687  Volume: 297.625
  Hydrophobic surface: 473.409  Hydrophilic surface: 71.996
 
 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.