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IBS-ZINC02267222

 MMsINC code: MMs01819184
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO)(=O)(=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H24N2O6S/c1-18-7-13-22(14-8-18)34(31,32)33-21-11-9-19(10-12-21)17-23(25(30)26-15-16-28)27-24(29)20-5-3-2-4-6-20/h2-14,17,28H,15-16H2,1H3,(H,26,30)(H,27,29)/b23-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -6.41156  SlogP: 2.64212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639885  Sterimol/B1: 2.32327  Sterimol/B2: 5.14997  Sterimol/B3: 5.42548
  Sterimol/B4: 10.602  Sterimol/L: 16.546 
 
 Surface and Volume Properties
  Accessible surface: 754.517  Positive charged surface: 426.359  Negative charged surface: 328.158  Volume: 435.25
  Hydrophobic surface: 570.18  Hydrophilic surface: 184.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.