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ANALYTICONDISCOVERY-ZINC03841407

 MMsINC code: MMs00028220
Type: Neutral
Formula: C24H24N4O5S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)C(=O)c2cccnc2)C1=O)c1ccc(OC
)cc1
InChI:   InChI=1/C24H24N4O5S/c1-33-19-4-6-20(7-5-19)34(31,32)26-21-8-9-22-18-11-16(14-28(22)24(21)30)13-27(15-18)23(29)17-3-2-10-25-12-17/h2-10,12,16,18,26H,11,13-15H2,1H3/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=145.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.545 g/mol  logS: -3.54  SlogP: 1.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225594  Sterimol/B1: 2.876  Sterimol/B2: 4.26112  Sterimol/B3: 6.90131
  Sterimol/B4: 7.72263  Sterimol/L: 14.6756 
 
 Surface and Volume Properties
  Accessible surface: 660.622  Positive charged surface: 443.332  Negative charged surface: 217.291  Volume: 418.5
  Hydrophobic surface: 501.761  Hydrophilic surface: 158.861
 
 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.