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ENAMINE-ZINC05446288

 MMsINC code: MMs01614496
Type: Neutral
Formula: C7H15N3S
SMILES:   S(\C(=N/N=C(C)C)\N)CCC
InChI:   InChI=1/C7H15N3S/c1-4-5-11-7(8)10-9-6(2)3/h4-5H2,1-3H3,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.15723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.284 g/mol  logS: -2.09345  SlogP: 1.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341866  Sterimol/B1: 2.37481  Sterimol/B2: 2.51295  Sterimol/B3: 2.79845
  Sterimol/B4: 6.52054  Sterimol/L: 12.6835 
 
 Surface and Volume Properties
  Accessible surface: 413.994  Positive charged surface: 284.256  Negative charged surface: 129.738  Volume: 182.75
  Hydrophobic surface: 265.376  Hydrophilic surface: 148.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.