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NCID-ZINC01670428

 MMsINC code: MMs02306456
Type: Neutral
Formula: C17H28O3S
SMILES:   S(OCC)(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C17H28O3S/c1-8-20-21(18,19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.474 g/mol  logS: -5.99352  SlogP: 4.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302047  Sterimol/B1: 2.27547  Sterimol/B2: 5.04092  Sterimol/B3: 6.3804
  Sterimol/B4: 6.55183  Sterimol/L: 13.3578 
 
 Surface and Volume Properties
  Accessible surface: 554.612  Positive charged surface: 369.302  Negative charged surface: 185.31  Volume: 316.125
  Hydrophobic surface: 372.493  Hydrophilic surface: 182.119
 
 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.