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ENAMINE-ZINC02617546

 MMsINC code: MMs01253352
Type: Neutral
Formula: C8H14N3S+
SMILES:   s1cc(nc1N)C[NH+]1CCCC1
InChI:   InChI=1/C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)/p+1

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Potential Energy
Epot(MMFF94)=0.713301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.287 g/mol  logS: -1.12949  SlogP: 0.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749908  Sterimol/B1: 2.53677  Sterimol/B2: 2.62046  Sterimol/B3: 3.36866
  Sterimol/B4: 5.74316  Sterimol/L: 11.9039 
 
 Surface and Volume Properties
  Accessible surface: 388.513  Positive charged surface: 286.329  Negative charged surface: 102.184  Volume: 179.75
  Hydrophobic surface: 274.063  Hydrophilic surface: 114.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01253353
ENAMINE-ZINC02617546