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PUBCHEM-ZINC04307088

 MMsINC code: MMs03112796
Type: Neutral
Formula: C6H16N3S+
SMILES:   S(CC[N+](C)(C)C)C(N)=N
InChI:   InChI=1/C6H16N3S/c1-9(2,3)4-5-10-6(7)8/h4-5H2,1-3H3,(H3,7,8)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.281 g/mol  logS: -0.88521  SlogP: 0.31927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115045  Sterimol/B1: 1.307  Sterimol/B2: 3.57326  Sterimol/B3: 3.57499
  Sterimol/B4: 5.26942  Sterimol/L: 12.1044 
 
 Surface and Volume Properties
  Accessible surface: 367.732  Positive charged surface: 303.05  Negative charged surface: 64.6823  Volume: 169.125
  Hydrophobic surface: 158.843  Hydrophilic surface: 208.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.