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PUBCHEM-ZINC05759232

 MMsINC code: MMs03373218
Type: Neutral
Formula: C11H25N3S
SMILES:   S(CCN(CC(C)C)CC(C)C)C(N)=N
InChI:   InChI=1/C11H25N3S/c1-9(2)7-14(8-10(3)4)5-6-15-11(12)13/h9-10H,5-8H2,1-4H3,(H3,12,13)

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Potential Energy
Epot(MMFF94)=16.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.408 g/mol  logS: -2.47709  SlogP: 2.22707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124937  Sterimol/B1: 2.09645  Sterimol/B2: 3.5637  Sterimol/B3: 5.06899
  Sterimol/B4: 7.35789  Sterimol/L: 13.4517 
 
 Surface and Volume Properties
  Accessible surface: 493.321  Positive charged surface: 351.89  Negative charged surface: 141.431  Volume: 253.875
  Hydrophobic surface: 260.704  Hydrophilic surface: 232.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03373219
PUBCHEM-ZINC05759232