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PUBCHEM-ZINC03716788

 MMsINC code: MMs03055720
Type: Neutral
Formula: C8H14N2S
SMILES:   s1c(cnc1N)CCCCC
InChI:   InChI=1/C8H14N2S/c1-2-3-4-5-7-6-10-8(9)11-7/h6H,2-5H2,1H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.316361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -2.63795  SlogP: 2.45797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587937  Sterimol/B1: 2.81798  Sterimol/B2: 2.95734  Sterimol/B3: 3.44031
  Sterimol/B4: 3.80346  Sterimol/L: 13.9192 
 
 Surface and Volume Properties
  Accessible surface: 394.955  Positive charged surface: 288.84  Negative charged surface: 106.115  Volume: 174
  Hydrophobic surface: 273.022  Hydrophilic surface: 121.933
 
 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.