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ENAMINE-ZINC03168181

 MMsINC code: MMs01293347
Type: Neutral
Formula: C5H9N2S+
SMILES:   s1cc([n+](C)c1N)C
InChI:   InChI=1/C5H8N2S/c1-4-3-8-5(6)7(4)2/h3,6H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.207 g/mol  logS: -0.76014  SlogP: 0.82242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530023  Sterimol/B1: 2.19224  Sterimol/B2: 2.51241  Sterimol/B3: 3.10279
  Sterimol/B4: 4.94313  Sterimol/L: 9.07533 
 
 Surface and Volume Properties
  Accessible surface: 298.79  Positive charged surface: 194.691  Negative charged surface: 104.099  Volume: 123
  Hydrophobic surface: 210.183  Hydrophilic surface: 88.607
 
 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.