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NCID-ZINC05607596

 MMsINC code: MMs02480050
Type: Neutral
Formula: C8H18S
SMILES:   SC(CCCCCC)C
InChI:   InChI=1/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=5.49484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.298 g/mol  logS: -3.49607  SlogP: 3.2751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671468  Sterimol/B1: 2.91117  Sterimol/B2: 3.09139  Sterimol/B3: 3.21778
  Sterimol/B4: 3.95452  Sterimol/L: 13.464 
 
 Surface and Volume Properties
  Accessible surface: 386.972  Positive charged surface: 277.94  Negative charged surface: 109.033  Volume: 172.625
  Hydrophobic surface: 298.006  Hydrophilic surface: 88.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.