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ENAMINE-ZINC03185858

 MMsINC code: MMs01299370
Type: Neutral
Formula: C20H16N4O2S
SMILES:   s1c2nc(nc(Nc3cc4OCOc4cc3)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C20H16N4O2S/c1-11-12(2)27-20-17(11)19(23-18(24-20)13-4-3-7-21-9-13)22-14-5-6-15-16(8-14)26-10-25-15/h3-9H,10H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -6.34073  SlogP: 4.84244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271528  Sterimol/B1: 2.18817  Sterimol/B2: 2.78062  Sterimol/B3: 2.97511
  Sterimol/B4: 11.0017  Sterimol/L: 15.8973 
 
 Surface and Volume Properties
  Accessible surface: 598.257  Positive charged surface: 363.72  Negative charged surface: 223.66  Volume: 336.125
  Hydrophobic surface: 489.749  Hydrophilic surface: 108.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.