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ASINEX-ZINC00436066

 MMsINC code: MMs00134806
Type: Neutral
Formula: C15H18N3S+
SMILES:   s1cccc1CNc1[nH+]c2c(n1CCC)cccc2
InChI:   InChI=1/C15H17N3S/c1-2-9-18-14-8-4-3-7-13(14)17-15(18)16-11-12-6-5-10-19-12/h3-8,10H,2,9,11H2,1H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.396 g/mol  logS: -4.17595  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597222  Sterimol/B1: 2.04075  Sterimol/B2: 3.15603  Sterimol/B3: 4.1246
  Sterimol/B4: 9.09278  Sterimol/L: 15.2082 
 
 Surface and Volume Properties
  Accessible surface: 531.424  Positive charged surface: 323.577  Negative charged surface: 207.847  Volume: 273.875
  Hydrophobic surface: 455.557  Hydrophilic surface: 75.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00134807
ASINEX-ZINC00436066