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IBS-ZINC04834269

 MMsINC code: MMs01899596
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)NCCc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-15-3-9-18(10-4-15)29(26,27)23-19(11-12-20(23)24)21(25)22-14-13-16-5-7-17(28-2)8-6-16/h3-10,19H,11-14H2,1-2H3,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.46284  SlogP: 2.04219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460185  Sterimol/B1: 2.37115  Sterimol/B2: 2.75065  Sterimol/B3: 5.42704
  Sterimol/B4: 9.54795  Sterimol/L: 20.5936 
 
 Surface and Volume Properties
  Accessible surface: 692.407  Positive charged surface: 432.635  Negative charged surface: 259.772  Volume: 383.75
  Hydrophobic surface: 576.757  Hydrophilic surface: 115.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.