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ENAMINE-ZINC05688617

 MMsINC code: MMs01633239
Type: Ionized
Formula: C23H23N4O2S+
SMILES:   s1cc(c2c1nc(nc2Nc1ccc(O)cc1)C[NH+]1CCOCC1)-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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -6.51904  SlogP: 3.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104859  Sterimol/B1: 4.00967  Sterimol/B2: 4.09858  Sterimol/B3: 6.62908
  Sterimol/B4: 7.47498  Sterimol/L: 16.0023 
 
 Surface and Volume Properties
  Accessible surface: 666.46  Positive charged surface: 429.913  Negative charged surface: 232.004  Volume: 396.5
  Hydrophobic surface: 550.391  Hydrophilic surface: 116.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01633238
ENAMINE-ZINC05688617