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ENAMINE-ZINC03259237

 MMsINC code: MMs01335637
Type: Tautomer
Formula: C22H20N4S
SMILES:   s1cccc1C=1Nc2n(c3c(n2)cccc3)C(C=1)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/h3-14,20H,1-2H3,(H,23,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.496 g/mol  logS: -6.08688  SlogP: 5.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144797  Sterimol/B1: 3.65626  Sterimol/B2: 4.01138  Sterimol/B3: 4.48256
  Sterimol/B4: 9.8182  Sterimol/L: 15.7163 
 
 Surface and Volume Properties
  Accessible surface: 626.24  Positive charged surface: 376.163  Negative charged surface: 250.077  Volume: 359
  Hydrophobic surface: 565.814  Hydrophilic surface: 60.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01335636
ENAMINE-ZINC03259237