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ENAMINE-ZINC02287321

 MMsINC code: MMs01249350
Type: Tautomer
Formula: C23H25N5O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCCN2CCOCC2)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C23H25N5O3S/c24-22-21(32(29,30)17-7-2-1-3-8-17)20-23(26-19-10-5-4-9-18(19)25-20)28(22)12-6-11-27-13-15-31-16-14-27/h1-5,7-10H,6,11-16,24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -4.93424  SlogP: 2.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708102  Sterimol/B1: 2.36862  Sterimol/B2: 3.22159  Sterimol/B3: 5.562
  Sterimol/B4: 11.0358  Sterimol/L: 18.3913 
 
 Surface and Volume Properties
  Accessible surface: 717.989  Positive charged surface: 470.672  Negative charged surface: 247.317  Volume: 412.375
  Hydrophobic surface: 591.315  Hydrophilic surface: 126.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01249349
ENAMINE-ZINC02287321