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ANALYTICONDISCOVERY-ZINC04147986

 MMsINC code: MMs00029245
Type: Neutral
Formula: C26H27N5O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)c1cccnc1)c
1ccccc1
InChI:   InChI=1/C26H27N5O6S/c1-37-26(34)22(15-19-7-5-11-27-16-19)29-24(32)23-18-30(25(33)20-8-6-12-28-17-20)13-14-31(23)38(35,36)21-9-3-2-4-10-21/h2-12,16-17,22-23H,13-15,18H2,1H3,(H,29,32)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.597 g/mol  logS: -3.17559  SlogP: 0.89237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102234  Sterimol/B1: 4.18058  Sterimol/B2: 4.49674  Sterimol/B3: 4.66462
  Sterimol/B4: 10.9759  Sterimol/L: 15.6863 
 
 Surface and Volume Properties
  Accessible surface: 759.791  Positive charged surface: 498.63  Negative charged surface: 261.16  Volume: 478.875
  Hydrophobic surface: 618.719  Hydrophilic surface: 141.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.