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PUBCHEM-ZINC05287308

 MMsINC code: MMs03233751
Type: Neutral
Formula: C6H16N4S
SMILES:   S(CCNCCCN)C(N)=N
InChI:   InChI=1/C6H16N4S/c7-2-1-3-10-4-5-11-6(8)9/h10H,1-5,7H2,(H3,8,9)

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Potential Energy
Epot(MMFF94)=-21.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.288 g/mol  logS: -0.77777  SlogP: -0.44853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228332  Sterimol/B1: 2.38873  Sterimol/B2: 2.45252  Sterimol/B3: 2.83623
  Sterimol/B4: 3.72283  Sterimol/L: 15.5911 
 
 Surface and Volume Properties
  Accessible surface: 418.965  Positive charged surface: 330.076  Negative charged surface: 88.8891  Volume: 180.5
  Hydrophobic surface: 177.515  Hydrophilic surface: 241.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03233752
PUBCHEM-ZINC05287308