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ENAMINE-ZINC03216907

 MMsINC code: MMs01310675
Type: Tautomer
Formula: C22H17N7S
SMILES:   s1cccc1-c1nn(cc1C1n2c3c(nc2N=C(N1)N)cccc3)-c1ccccc1
InChI:   InChI=1/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.493 g/mol  logS: -6.51351  SlogP: 4.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323173  Sterimol/B1: 2.49683  Sterimol/B2: 5.01348  Sterimol/B3: 5.78896
  Sterimol/B4: 12.2693  Sterimol/L: 13.6305 
 
 Surface and Volume Properties
  Accessible surface: 654.668  Positive charged surface: 333.785  Negative charged surface: 320.883  Volume: 377
  Hydrophobic surface: 494.432  Hydrophilic surface: 160.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01310674
ENAMINE-ZINC03216907