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ASINEX-ZINC04944087

 MMsINC code: MMs00408676
Type: Neutral
Formula: C18H15N4S+
SMILES:   S1c2cc(ccc2NC1[NH3+])-c1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C18H14N4S/c19-18-22-13-6-5-12(9-16(13)23-18)17-20-14-7-10-3-1-2-4-11(10)8-15(14)21-17/h1-9,18,22H,19H2,(H,20,21)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -6.43828  SlogP: 3.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856529  Sterimol/B1: 2.68291  Sterimol/B2: 3.00907  Sterimol/B3: 3.95921
  Sterimol/B4: 4.50452  Sterimol/L: 18.4136 
 
 Surface and Volume Properties
  Accessible surface: 550.004  Positive charged surface: 327.511  Negative charged surface: 212.767  Volume: 297
  Hydrophobic surface: 379.583  Hydrophilic surface: 170.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00408677
ASINEX-ZINC04944087