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ENAMINE-ZINC06315338

 MMsINC code: MMs01661289
Type: Tautomer
Formula: C22H20N4S
SMILES:   S=C(Nc1c(cccc1C)C)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20N4S/c1-14-6-5-7-15(2)20(14)26-22(27)23-17-12-10-16(11-13-17)21-24-18-8-3-4-9-19(18)25-21/h3-13H,1-2H3,(H,24,25)(H2,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.496 g/mol  logS: -7.89499  SlogP: 5.65564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641679  Sterimol/B1: 2.22155  Sterimol/B2: 2.70902  Sterimol/B3: 5.74155
  Sterimol/B4: 6.17183  Sterimol/L: 19.8175 
 
 Surface and Volume Properties
  Accessible surface: 649.881  Positive charged surface: 369.301  Negative charged surface: 280.581  Volume: 361.625
  Hydrophobic surface: 551.829  Hydrophilic surface: 98.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01661288
ENAMINE-ZINC06315338