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ENAMINE-ZINC05688617

 MMsINC code: MMs01633238
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1cc(c2c1nc(nc2Nc1ccc(O)cc1)CN1CCOCC1)-c1ccccc1
InChI:   InChI=1/C23H22N4O2S/c28-18-8-6-17(7-9-18)24-22-21-19(16-4-2-1-3-5-16)15-30-23(21)26-20(25-22)14-27-10-12-29-13-11-27/h1-9,15,28H,10-14H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.54343  SlogP: 4.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102439  Sterimol/B1: 3.17739  Sterimol/B2: 4.38616  Sterimol/B3: 6.08427
  Sterimol/B4: 8.12564  Sterimol/L: 16.3833 
 
 Surface and Volume Properties
  Accessible surface: 664.262  Positive charged surface: 425.517  Negative charged surface: 234.695  Volume: 390.375
  Hydrophobic surface: 563.79  Hydrophilic surface: 100.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01633239
ENAMINE-ZINC05688617