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ANALYTICONDISCOVERY-ZINC04147984

 MMsINC code: MMs00029243
Type: Neutral
Formula: C22H27N5O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)Nc1ccccc1)
C
InChI:   InChI=1/C22H27N5O6S/c1-33-21(29)18(13-16-7-6-10-23-14-16)25-20(28)19-15-26(11-12-27(19)34(2,31)32)22(30)24-17-8-4-3-5-9-17/h3-10,14,18-19H,11-13,15H2,1-2H3,(H,24,30)(H,25,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.553 g/mol  logS: -2.50705  SlogP: 0.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968782  Sterimol/B1: 2.4387  Sterimol/B2: 2.75708  Sterimol/B3: 5.01975
  Sterimol/B4: 11.4178  Sterimol/L: 17.6929 
 
 Surface and Volume Properties
  Accessible surface: 703.561  Positive charged surface: 457.484  Negative charged surface: 246.077  Volume: 435.125
  Hydrophobic surface: 567.098  Hydrophilic surface: 136.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.