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ASINEX-ZINC02462420

 MMsINC code: MMs00271904
Type: Neutral
Formula: C17H18N4S+2
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C17H16N4S/c1-2-21-15-10-6-5-9-14(15)20-17(21)22-11-16-18-12-7-3-4-8-13(12)19-16/h3-10H,2,11H2,1H3,(H,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -5.61958  SlogP: 3.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262903  Sterimol/B1: 2.51498  Sterimol/B2: 2.5671  Sterimol/B3: 3.53383
  Sterimol/B4: 7.39536  Sterimol/L: 17.7245 
 
 Surface and Volume Properties
  Accessible surface: 565.352  Positive charged surface: 364.48  Negative charged surface: 200.871  Volume: 305.75
  Hydrophobic surface: 393.033  Hydrophilic surface: 172.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00271905
ASINEX-ZINC02462420