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PUBCHEM-ZINC02043769

 MMsINC code: MMs02864157
Type: Neutral
Formula: C11H22O2S
SMILES:   SCCC(OCCCCCC(C)C)=O
InChI:   InChI=1/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.361 g/mol  logS: -3.97417  SlogP: 3.0659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261878  Sterimol/B1: 2.12406  Sterimol/B2: 2.54001  Sterimol/B3: 3.38473
  Sterimol/B4: 4.55701  Sterimol/L: 18.5111 
 
 Surface and Volume Properties
  Accessible surface: 508.691  Positive charged surface: 368.592  Negative charged surface: 140.099  Volume: 234.5
  Hydrophobic surface: 373.556  Hydrophilic surface: 135.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.