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CHEMDIV-ZINC04903778

 MMsINC code: MMs00962649
Type: Neutral
Formula: C18H17N4S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(C=CC=N2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C18H16N4S/c1-12-4-7-14(8-5-12)20-17-16(15-9-6-13(2)23-15)21-18-19-10-3-11-22(17)18/h3-11,20H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -5.77533  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058699  Sterimol/B1: 2.94233  Sterimol/B2: 2.94818  Sterimol/B3: 4.22713
  Sterimol/B4: 9.37662  Sterimol/L: 15.1787 
 
 Surface and Volume Properties
  Accessible surface: 570.654  Positive charged surface: 362.381  Negative charged surface: 208.273  Volume: 311.5
  Hydrophobic surface: 466.012  Hydrophilic surface: 104.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00962650
CHEMDIV-ZINC04903778