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ENAMINE-ZINC04864791

 MMsINC code: MMs01559416
Type: Tautomer
Formula: C22H20N4S
SMILES:   s1cccc1C1=Nc2n(c3c(n2)cccc3)C(C1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H20N4S/c1-25(2)16-11-9-15(10-12-16)20-14-18(21-8-5-13-27-21)24-22-23-17-6-3-4-7-19(17)26(20)22/h3-13,20H,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.496 g/mol  logS: -6.05661  SlogP: 5.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187669  Sterimol/B1: 2.41362  Sterimol/B2: 3.66532  Sterimol/B3: 4.23987
  Sterimol/B4: 11.0243  Sterimol/L: 14.2168 
 
 Surface and Volume Properties
  Accessible surface: 623.441  Positive charged surface: 376.853  Negative charged surface: 246.588  Volume: 357.875
  Hydrophobic surface: 576.565  Hydrophilic surface: 46.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01559415
ENAMINE-ZINC04864791