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ENAMINE-ZINC01723287

 MMsINC code: MMs01243637
Type: Neutral
Formula: C12H18O3S
SMILES:   S(OCC(C)(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H18O3S/c1-10-5-7-11(8-6-10)16(13,14)15-9-12(2,3)4/h5-8H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -3.18657  SlogP: 2.74642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136463  Sterimol/B1: 2.74273  Sterimol/B2: 3.33636  Sterimol/B3: 4.26827
  Sterimol/B4: 6.29016  Sterimol/L: 13.5178 
 
 Surface and Volume Properties
  Accessible surface: 462.524  Positive charged surface: 266.087  Negative charged surface: 196.437  Volume: 234
  Hydrophobic surface: 346.398  Hydrophilic surface: 116.126
 
 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.