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NCID-ZINC01736712

 MMsINC code: MMs02358042
Type: Neutral
Formula: C8H18OS
SMILES:   S(CCCCCC)CCO
InChI:   InChI=1/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.297 g/mol  logS: -2.45452  SlogP: 2.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300246  Sterimol/B1: 2.37539  Sterimol/B2: 2.37608  Sterimol/B3: 2.6963
  Sterimol/B4: 2.94036  Sterimol/L: 16.0482 
 
 Surface and Volume Properties
  Accessible surface: 421.65  Positive charged surface: 329.08  Negative charged surface: 92.5699  Volume: 183.75
  Hydrophobic surface: 311.35  Hydrophilic surface: 110.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.