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OTAVA-ZINC01794673

 MMsINC code: MMs02563896
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(OCCCC)ccc2)cc1
InChI:   InChI=1/C23H26N4O6S/c1-4-5-13-33-18-8-6-7-16(14-18)22(28)24-17-9-11-19(12-10-17)34(29,30)27-20-15-21(31-2)26-23(25-20)32-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,24,28)(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -6.33917  SlogP: 3.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293416  Sterimol/B1: 3.9442  Sterimol/B2: 4.46304  Sterimol/B3: 5.25328
  Sterimol/B4: 6.02065  Sterimol/L: 24.6146 
 
 Surface and Volume Properties
  Accessible surface: 809.608  Positive charged surface: 537.204  Negative charged surface: 272.404  Volume: 438.875
  Hydrophobic surface: 610.499  Hydrophilic surface: 199.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.