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NCID-ZINC01693313

 MMsINC code: MMs02324837
Type: Neutral
Formula: C13H11ClO3S
SMILES:   Clc1ccccc1OS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H11ClO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=76.8035 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: 0.0828252  Sterimol/B1: 2.92834  Sterimol/B2: 3.28511  Sterimol/B3: 3.91543
  Sterimol/B4: 6.61478  Sterimol/L: 12.9925 
 
 Surface and Volume Properties
  Accessible surface: 443.943  Positive charged surface: 210.677  Negative charged surface: 233.266  Volume: 237.125
  Hydrophobic surface: 374.137  Hydrophilic surface: 69.806
 
 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.