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PUBCHEM-ZINC02012922

 MMsINC code: MMs02850272
Type: Neutral
Formula: C10H20O2S
SMILES:   SCC(OC(CCCCCC)C)=O
InChI:   InChI=1/C10H20O2S/c1-3-4-5-6-7-9(2)12-10(11)8-13/h9,13H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.334 g/mol  logS: -3.90424  SlogP: 2.8183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509117  Sterimol/B1: 2.94182  Sterimol/B2: 2.99205  Sterimol/B3: 3.97543
  Sterimol/B4: 5.98053  Sterimol/L: 14.8383 
 
 Surface and Volume Properties
  Accessible surface: 476.273  Positive charged surface: 337.901  Negative charged surface: 138.371  Volume: 218.5
  Hydrophobic surface: 348.621  Hydrophilic surface: 127.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.