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PUBCHEM-ZINC03098901

 MMsINC code: MMs02993364
Type: Neutral
Formula: C12H24O3S
SMILES:   S1(=O)(=O)CC(OC(CCCCCC)C)CC1
InChI:   InChI=1/C12H24O3S/c1-3-4-5-6-7-11(2)15-12-8-9-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -3.11203  SlogP: 2.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459007  Sterimol/B1: 3.11758  Sterimol/B2: 3.17877  Sterimol/B3: 3.25825
  Sterimol/B4: 6.54536  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 509.971  Positive charged surface: 353.301  Negative charged surface: 156.67  Volume: 253
  Hydrophobic surface: 386.655  Hydrophilic surface: 123.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.