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ENAMINE-ZINC00039476

 MMsINC code: MMs01222277
Type: Neutral
Formula: C5H9N2S+
SMILES:   s1cc[n+](CC)c1N
InChI:   InChI=1/C5H8N2S/c1-2-7-3-4-8-5(7)6/h3-4,6H,2H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.207 g/mol  logS: -0.77396  SlogP: 0.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151546  Sterimol/B1: 2.09177  Sterimol/B2: 2.78678  Sterimol/B3: 3.34878
  Sterimol/B4: 5.13014  Sterimol/L: 9.24795 
 
 Surface and Volume Properties
  Accessible surface: 298.793  Positive charged surface: 192.989  Negative charged surface: 105.804  Volume: 123.875
  Hydrophobic surface: 207.366  Hydrophilic surface: 91.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.