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ENAMINE-ZINC03365456

 MMsINC code: MMs01398245
Type: Neutral
Formula: C15H16N5S+
SMILES:   s1c2ncnc(N3CCN(CC3)c3[nH+]cccc3)c2cc1
InChI:   InChI=1/C15H15N5S/c1-2-5-16-13(3-1)19-6-8-20(9-7-19)14-12-4-10-21-15(12)18-11-17-14/h1-5,10-11H,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.394 g/mol  logS: -3.69066  SlogP: 1.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067777  Sterimol/B1: 2.62091  Sterimol/B2: 3.78887  Sterimol/B3: 3.97147
  Sterimol/B4: 5.53838  Sterimol/L: 16.2036 
 
 Surface and Volume Properties
  Accessible surface: 512.133  Positive charged surface: 347.677  Negative charged surface: 159.607  Volume: 279.125
  Hydrophobic surface: 377.544  Hydrophilic surface: 134.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01398246
ENAMINE-ZINC03365456