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ENAMINE-ZINC01693314

 MMsINC code: MMs01243416
Type: Neutral
Formula: C13H11ClO3S
SMILES:   Clc1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C13H11ClO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=62.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.747 g/mol  logS: -4.69042  SlogP: 3.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780687  Sterimol/B1: 3.18003  Sterimol/B2: 3.3187  Sterimol/B3: 3.87857
  Sterimol/B4: 6.70618  Sterimol/L: 12.9829 
 
 Surface and Volume Properties
  Accessible surface: 462.097  Positive charged surface: 195.726  Negative charged surface: 266.371  Volume: 240.5
  Hydrophobic surface: 391.453  Hydrophilic surface: 70.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.