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ASINEX-ZINC00847491

 MMsINC code: MMs00190958
Type: Neutral
Formula: C21H22N7S+
SMILES:   S(c1[nH+]ccn1C)c1nc(nc(n1)Nc1cc(ccc1)C)Nc1cc(ccc1)C
InChI:   InChI=1/C21H21N7S/c1-14-6-4-8-16(12-14)23-18-25-19(24-17-9-5-7-15(2)13-17)27-20(26-18)29-21-22-10-11-28(21)3/h4-13H,1-3H3,(H2,23,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.522 g/mol  logS: -8.36474  SlogP: 4.63864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189111  Sterimol/B1: 2.80584  Sterimol/B2: 3.14729  Sterimol/B3: 4.00407
  Sterimol/B4: 11.9588  Sterimol/L: 17.5473 
 
 Surface and Volume Properties
  Accessible surface: 714.737  Positive charged surface: 489.247  Negative charged surface: 225.49  Volume: 389
  Hydrophobic surface: 558.901  Hydrophilic surface: 155.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00190959
ASINEX-ZINC00847491