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NCID-ZINC05193395

 MMsINC code: MMs02447431
Type: Neutral
Formula: C12H24O3S
SMILES:   S1(=O)(=O)CC(OCC(CCCC)CC)CC1
InChI:   InChI=1/C12H24O3S/c1-3-5-6-11(4-2)9-15-12-7-8-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -2.98659  SlogP: 2.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731553  Sterimol/B1: 3.14607  Sterimol/B2: 3.41424  Sterimol/B3: 3.72806
  Sterimol/B4: 5.11642  Sterimol/L: 15.9885 
 
 Surface and Volume Properties
  Accessible surface: 498.605  Positive charged surface: 341.491  Negative charged surface: 157.115  Volume: 250.625
  Hydrophobic surface: 379.301  Hydrophilic surface: 119.304
 
 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.