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PUBCHEM-ZINC00913725

 MMsINC code: MMs02742834
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1cccnc1)c1cc(ccc1)C(OC
C)=O
InChI:   InChI=1/C26H25N3O5S/c1-3-34-26(31)21-7-4-8-23(14-21)35(32,33)29(16-19-6-5-11-27-15-19)17-22-13-20-10-9-18(2)12-24(20)28-25(22)30/h4-15H,3,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.6253  SlogP: 4.05972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218045  Sterimol/B1: 2.5211  Sterimol/B2: 6.74652  Sterimol/B3: 7.79021
  Sterimol/B4: 8.08197  Sterimol/L: 16.6524 
 
 Surface and Volume Properties
  Accessible surface: 752.491  Positive charged surface: 472.45  Negative charged surface: 280.041  Volume: 445.75
  Hydrophobic surface: 578.771  Hydrophilic surface: 173.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.