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NCID-ZINC01648606

 MMsINC code: MMs02288748
Type: Neutral
Formula: C7H11N2S+
SMILES:   s1cc([n+]2CCCNc12)C
InChI:   InChI=1/C7H10N2S/c1-6-5-10-7-8-3-2-4-9(6)7/h5H,2-4H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -1.18633  SlogP: 1.42602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824121  Sterimol/B1: 2.56943  Sterimol/B2: 2.82703  Sterimol/B3: 3.01779
  Sterimol/B4: 5.69561  Sterimol/L: 9.98418 
 
 Surface and Volume Properties
  Accessible surface: 333.894  Positive charged surface: 230.206  Negative charged surface: 103.688  Volume: 151.25
  Hydrophobic surface: 281.615  Hydrophilic surface: 52.279
 
 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.