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IBS-ZINC02342931

 MMsINC code: MMs01837915
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C
=2)cc1
InChI:   InChI=1/C26H24N2O5S/c1-17-13-18(2)25-22(14-17)23(29)15-24(33-25)26(30)27-20-9-11-21(12-10-20)34(31,32)28(3)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -7.09287  SlogP: 4.48824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264845  Sterimol/B1: 3.51756  Sterimol/B2: 3.97781  Sterimol/B3: 4.2222
  Sterimol/B4: 5.93931  Sterimol/L: 23.9252 
 
 Surface and Volume Properties
  Accessible surface: 750.741  Positive charged surface: 428.767  Negative charged surface: 321.975  Volume: 437.75
  Hydrophobic surface: 621.914  Hydrophilic surface: 128.827
 
 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.