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PUBCHEM-ZINC06020912

 MMsINC code: MMs03496084
Type: Neutral
Formula: C15H32OS
SMILES:   S(CC(O)C)CCCCCCCCC(C)(C)C
InChI:   InChI=1/C15H32OS/c1-14(16)13-17-12-10-8-6-5-7-9-11-15(2,3)4/h14,16H,5-13H2,1-4H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.486 g/mol  logS: -5.87305  SlogP: 4.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249449  Sterimol/B1: 2.62866  Sterimol/B2: 3.43  Sterimol/B3: 3.70047
  Sterimol/B4: 3.81231  Sterimol/L: 21.3692 
 
 Surface and Volume Properties
  Accessible surface: 608.261  Positive charged surface: 468.258  Negative charged surface: 140.004  Volume: 301.5
  Hydrophobic surface: 462.065  Hydrophilic surface: 146.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.