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IBS-ZINC00391040

 MMsINC code: MMs01735636
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1c2[n+](cc1C)c(cc(n2)C)C
InChI:   InChI=1/C9H11N2S/c1-6-4-7(2)11-5-8(3)12-9(11)10-6/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -2.62838  SlogP: 1.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027956  Sterimol/B1: 2.51223  Sterimol/B2: 2.51446  Sterimol/B3: 3.25286
  Sterimol/B4: 5.67855  Sterimol/L: 11.7254 
 
 Surface and Volume Properties
  Accessible surface: 376.647  Positive charged surface: 229.647  Negative charged surface: 147  Volume: 175.625
  Hydrophobic surface: 346.949  Hydrophilic surface: 29.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.