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ASINEX-ZINC04629456

 MMsINC code: MMs00356640
Type: Tautomer
Formula: C23H20N6S
SMILES:   S=C1NN=C(N1C(C)c1ccccc1)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C23H20N6S/c1-16(17-9-3-2-4-10-17)29-21(26-27-23(29)30)15-28-20-13-6-5-11-18(20)25-22(28)19-12-7-8-14-24-19/h2-14,16H,15H2,1H3,(H,27,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.521 g/mol  logS: -6.89405  SlogP: 4.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173118  Sterimol/B1: 2.72305  Sterimol/B2: 2.96358  Sterimol/B3: 6.64535
  Sterimol/B4: 10.2467  Sterimol/L: 15.0771 
 
 Surface and Volume Properties
  Accessible surface: 635.819  Positive charged surface: 329.938  Negative charged surface: 305.88  Volume: 391.875
  Hydrophobic surface: 474.408  Hydrophilic surface: 161.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs00356639
ASINEX-ZINC04629456