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ANALYTICONDISCOVERY-ZINC04236536

 MMsINC code: MMs00032419
Type: Neutral
Formula: C24H24N4O5S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)c2ccncc2)C1=O)c1ccc(OC
)cc1
InChI:   InChI=1/C24H24N4O5S/c1-33-19-2-4-20(5-3-19)34(31,32)27-13-16-12-18(15-27)22-7-6-21(24(30)28(22)14-16)26-23(29)17-8-10-25-11-9-17/h2-11,16,18H,12-15H2,1H3,(H,26,29)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=125.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.545 g/mol  logS: -3.72157  SlogP: 1.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085677  Sterimol/B1: 2.9539  Sterimol/B2: 3.19951  Sterimol/B3: 5.31266
  Sterimol/B4: 8.26938  Sterimol/L: 21.5095 
 
 Surface and Volume Properties
  Accessible surface: 710.198  Positive charged surface: 487.274  Negative charged surface: 222.925  Volume: 423
  Hydrophobic surface: 590.407  Hydrophilic surface: 119.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.