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IBS-ZINC02237808

 MMsINC code: MMs01812330
Type: Neutral
Formula: C25H22N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=
2)cc1
InChI:   InChI=1/C25H22N2O5S/c1-16-13-17(2)24-21(14-16)22(28)15-23(32-24)25(29)26-18-9-11-20(12-10-18)33(30,31)27(3)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.526 g/mol  logS: -7.14883  SlogP: 4.22624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568912  Sterimol/B1: 4.32894  Sterimol/B2: 4.69324  Sterimol/B3: 5.00036
  Sterimol/B4: 5.13194  Sterimol/L: 20.6806 
 
 Surface and Volume Properties
  Accessible surface: 725.977  Positive charged surface: 411.41  Negative charged surface: 314.566  Volume: 416.625
  Hydrophobic surface: 598.659  Hydrophilic surface: 127.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.