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NCID-ZINC01653864

 MMsINC code: MMs02292758
Type: Neutral
Formula: C9H20S
SMILES:   S(CCCCCC)CCC
InChI:   InChI=1/C9H20S/c1-3-5-6-7-9-10-8-4-2/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.75673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.325 g/mol  logS: -3.18604  SlogP: 3.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028466  Sterimol/B1: 2.37493  Sterimol/B2: 2.37597  Sterimol/B3: 2.90257
  Sterimol/B4: 2.91352  Sterimol/L: 16.3551 
 
 Surface and Volume Properties
  Accessible surface: 433.062  Positive charged surface: 330.425  Negative charged surface: 102.637  Volume: 192.25
  Hydrophobic surface: 353.781  Hydrophilic surface: 79.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.