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NCID-ZINC01703580

 MMsINC code: MMs02332607
Type: Neutral
Formula: C26H30N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(OC(c2ccccc2)c2ccccc2)=O)cc1
InChI:   InChI=1/C26H30N2O4S/c1-3-19-28(20-4-2)33(30,31)24-17-15-23(16-18-24)27-26(29)32-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,25H,3-4,19-20H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.602 g/mol  logS: -6.17111  SlogP: 5.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961703  Sterimol/B1: 2.13572  Sterimol/B2: 4.38637  Sterimol/B3: 5.09689
  Sterimol/B4: 9.6553  Sterimol/L: 18.4689 
 
 Surface and Volume Properties
  Accessible surface: 786.757  Positive charged surface: 467.007  Negative charged surface: 319.75  Volume: 455.125
  Hydrophobic surface: 646.111  Hydrophilic surface: 140.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.