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PUBCHEM-ZINC05842282

 MMsINC code: MMs03411450
Type: Neutral
Formula: C6H15N3S
SMILES:   S(CC(N)CCC)C(N)=N
InChI:   InChI=1/C6H15N3S/c1-2-3-5(7)4-10-6(8)9/h5H,2-4,7H2,1H3,(H3,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.273 g/mol  logS: -1.85326  SlogP: 0.74047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507283  Sterimol/B1: 2.5705  Sterimol/B2: 2.85654  Sterimol/B3: 2.87262
  Sterimol/B4: 4.4069  Sterimol/L: 13.4792 
 
 Surface and Volume Properties
  Accessible surface: 382.072  Positive charged surface: 277.626  Negative charged surface: 104.446  Volume: 165.125
  Hydrophobic surface: 157.441  Hydrophilic surface: 224.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03411451
PUBCHEM-ZINC05842282