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ENAMINE-ZINC01565641

 MMsINC code: MMs01242713
Type: Tautomer
Formula: C10H13O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -3.52605  SlogP: 1.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125558  Sterimol/B1: 2.39655  Sterimol/B2: 2.89498  Sterimol/B3: 4.41401
  Sterimol/B4: 4.91949  Sterimol/L: 11.5274 
 
 Surface and Volume Properties
  Accessible surface: 399.407  Positive charged surface: 193.21  Negative charged surface: 206.197  Volume: 195
  Hydrophobic surface: 241.14  Hydrophilic surface: 158.267
 
 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:


MMs01242712
ENAMINE-ZINC01565641