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IBS-ZINC02164257

 MMsINC code: MMs01797762
Type: Neutral
Formula: C11H22O2S
SMILES:   SCCCCCCCCCCC(O)=O
InChI:   InChI=1/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.03715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.361 g/mol  logS: -3.63817  SlogP: 3.5117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216611  Sterimol/B1: 2.3277  Sterimol/B2: 2.37498  Sterimol/B3: 2.37583
  Sterimol/B4: 3.80275  Sterimol/L: 19.551 
 
 Surface and Volume Properties
  Accessible surface: 503.68  Positive charged surface: 365.7  Negative charged surface: 137.98  Volume: 234.5
  Hydrophobic surface: 351.318  Hydrophilic surface: 152.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01797763
IBS-ZINC02164257