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IBS-ZINC02271056

 MMsINC code: MMs01820134
Type: Neutral
Formula: C24H27N5O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)
cc1
InChI:   InChI=1/C24H27N5O4S/c1-4-9-19-21-22(29(3)28-19)24(30)27-23(26-21)18-14-17(12-13-20(18)33-5-2)34(31,32)25-15-16-10-7-6-8-11-16/h6-8,10-14,25H,4-5,9,15H2,1-3H3,(H,26,27,30)

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Potential Energy
Epot(MMFF94)=50.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.577 g/mol  logS: -5.45617  SlogP: 3.69707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10968  Sterimol/B1: 3.29662  Sterimol/B2: 4.0154  Sterimol/B3: 7.00894
  Sterimol/B4: 8.86195  Sterimol/L: 19.25 
 
 Surface and Volume Properties
  Accessible surface: 751.638  Positive charged surface: 483.061  Negative charged surface: 268.577  Volume: 447.25
  Hydrophobic surface: 541.693  Hydrophilic surface: 209.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.