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MAYBRIDGE-ZINC01046660

 MMsINC code: MMs02156507
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(NC(=O)Nc1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1)c1ccc(cc1)
C
InChI:   InChI=1/C22H24N4O5S/c1-5-31-21(27)20-15(3)24-26(16(20)4)18-10-8-17(9-11-18)23-22(28)25-32(29,30)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H2,23,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -5.43869  SlogP: 3.48466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562256  Sterimol/B1: 3.3703  Sterimol/B2: 4.15067  Sterimol/B3: 5.00978
  Sterimol/B4: 6.29149  Sterimol/L: 21.2594 
 
 Surface and Volume Properties
  Accessible surface: 764.301  Positive charged surface: 435.009  Negative charged surface: 329.292  Volume: 414.25
  Hydrophobic surface: 573.764  Hydrophilic surface: 190.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.