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TIMTEC-ZINC00035818

 MMsINC code: MMs03944684
Type: Neutral
Formula: C5H9N2S+
SMILES:   s1c(C)c([nH+]c1N)C
InChI:   InChI=1/C5H8N2S/c1-3-4(2)8-5(6)7-3/h1-2H3,(H2,6,7)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.207 g/mol  logS: -1.17952  SlogP: 0.76124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042144  Sterimol/B1: 2.34447  Sterimol/B2: 2.51219  Sterimol/B3: 2.51516
  Sterimol/B4: 5.59255  Sterimol/L: 9.19782 
 
 Surface and Volume Properties
  Accessible surface: 306.914  Positive charged surface: 198.752  Negative charged surface: 108.162  Volume: 124.75
  Hydrophobic surface: 208.152  Hydrophilic surface: 98.762
 
 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.