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ASINEX-ZINC01376437

 MMsINC code: MMs00250917
Type: Neutral
Formula: C24H26N4O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C24H26N4O2S/c1-16(29)25-18-11-13-19(14-12-18)26-22(30)15-31-24-20-9-5-6-10-21(20)27-23(28-24)17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,25,29)(H,26,30)

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Potential Energy
Epot(MMFF94)=93.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.564 g/mol  logS: -7.51241  SlogP: 5.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320774  Sterimol/B1: 2.96083  Sterimol/B2: 4.39571  Sterimol/B3: 6.80516
  Sterimol/B4: 7.44098  Sterimol/L: 20.3811 
 
 Surface and Volume Properties
  Accessible surface: 742.002  Positive charged surface: 470.715  Negative charged surface: 266.142  Volume: 413.75
  Hydrophobic surface: 593.08  Hydrophilic surface: 148.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.