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ASINEX-ZINC00792408

 MMsINC code: MMs00165268
Type: Neutral
Formula: C20H18N7S+
SMILES:   S(Cc1[nH+]c2c(n1Cc1ccccc1)cccc2)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C20H17N7S/c21-18-17-19(23-12-22-18)26-20(25-17)28-11-16-24-14-8-4-5-9-15(14)27(16)10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H3,21,22,23,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.479 g/mol  logS: -6.78416  SlogP: 3.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100283  Sterimol/B1: 2.29519  Sterimol/B2: 3.42913  Sterimol/B3: 4.26127
  Sterimol/B4: 8.2845  Sterimol/L: 17.6354 
 
 Surface and Volume Properties
  Accessible surface: 622.242  Positive charged surface: 417.746  Negative charged surface: 204.495  Volume: 361.25
  Hydrophobic surface: 371.858  Hydrophilic surface: 250.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00165269
ASINEX-ZINC00792408