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PUBCHEM-ZINC05688363

 MMsINC code: MMs03348866
Type: Neutral
Formula: C9H22N3S+
SMILES:   S(CC[N+](CC)(CC)CC)C(N)=N
InChI:   InChI=1/C9H22N3S/c1-4-12(5-2,6-3)7-8-13-9(10)11/h4-8H2,1-3H3,(H3,10,11)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.362 g/mol  logS: -1.86684  SlogP: 1.48957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129139  Sterimol/B1: 2.37487  Sterimol/B2: 3.23538  Sterimol/B3: 3.35607
  Sterimol/B4: 7.27271  Sterimol/L: 13.3699 
 
 Surface and Volume Properties
  Accessible surface: 421.345  Positive charged surface: 300.282  Negative charged surface: 121.063  Volume: 214.25
  Hydrophobic surface: 188.576  Hydrophilic surface: 232.769
 
 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.