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PUBCHEM-ZINC04797136

 MMsINC code: MMs03172826
Type: Ionized
Formula: C11H15O2S-
SMILES:   S(=O)([O-])c1ccc(cc1)CC(C)(C)C
InChI:   InChI=1/C11H16O2S/c1-11(2,3)8-9-4-6-10(7-5-9)14(12)13/h4-7H,8H2,1-3H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -4.19075  SlogP: 2.51317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131536  Sterimol/B1: 2.3773  Sterimol/B2: 2.60679  Sterimol/B3: 4.16064
  Sterimol/B4: 5.14786  Sterimol/L: 12.9691 
 
 Surface and Volume Properties
  Accessible surface: 415.849  Positive charged surface: 246.906  Negative charged surface: 168.943  Volume: 209.125
  Hydrophobic surface: 300.917  Hydrophilic surface: 114.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03172825
PUBCHEM-ZINC04797136