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ASINEX-ZINC04718848

 MMsINC code: MMs00364719
Type: Ionized
Formula: C16H17O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=80.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -5.95243  SlogP: 3.5552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346247  Sterimol/B1: 3.23505  Sterimol/B2: 3.35744  Sterimol/B3: 5.65923
  Sterimol/B4: 6.93284  Sterimol/L: 11.2264 
 
 Surface and Volume Properties
  Accessible surface: 468.826  Positive charged surface: 245.324  Negative charged surface: 223.214  Volume: 275.875
  Hydrophobic surface: 345.077  Hydrophilic surface: 123.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00364718
ASINEX-ZINC04718848