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ASINEX-ZINC04718848

 MMsINC code: MMs00364718
Type: Neutral
Formula: C16H18O3S
SMILES:   S(O)(=O)(=O)c1ccccc1-c1ccccc1C(C)(C)C
InChI:   InChI=1/C16H18O3S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)20(17,18)19/h4-11H,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=113.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -5.88091  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411842  Sterimol/B1: 3.04662  Sterimol/B2: 3.23782  Sterimol/B3: 5.01693
  Sterimol/B4: 6.70621  Sterimol/L: 11.4292 
 
 Surface and Volume Properties
  Accessible surface: 456.575  Positive charged surface: 262.748  Negative charged surface: 193.548  Volume: 267.375
  Hydrophobic surface: 333.53  Hydrophilic surface: 123.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00364719
ASINEX-ZINC04718848