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ENAMINE-ZINC04206910

 MMsINC code: MMs01534555
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1c2c(nc1CC[NH3+])cccc2
InChI:   InChI=1/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -1.60381  SlogP: 1.08067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194315  Sterimol/B1: 2.37573  Sterimol/B2: 2.37979  Sterimol/B3: 2.828
  Sterimol/B4: 5.28995  Sterimol/L: 12.8732 
 
 Surface and Volume Properties
  Accessible surface: 387.054  Positive charged surface: 262.735  Negative charged surface: 124.319  Volume: 173.625
  Hydrophobic surface: 288.826  Hydrophilic surface: 98.228
 
 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


MMs01534556
ENAMINE-ZINC04206910