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PUBCHEM-ZINC05178660

 MMsINC code: MMs03220944
Type: Neutral
Formula: C7H17NS
SMILES:   SCCCCCCCN
InChI:   InChI=1/C7H17NS/c8-6-4-2-1-3-5-7-9/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.453366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.286 g/mol  logS: -1.59266  SlogP: 1.8254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413692  Sterimol/B1: 2.45694  Sterimol/B2: 2.46551  Sterimol/B3: 2.57059
  Sterimol/B4: 3.16011  Sterimol/L: 14.6321 
 
 Surface and Volume Properties
  Accessible surface: 388.857  Positive charged surface: 301.063  Negative charged surface: 87.7931  Volume: 169.375
  Hydrophobic surface: 267.747  Hydrophilic surface: 121.11
 
 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


MMs03220945
PUBCHEM-ZINC05178660