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CHEMDIV-ZINC03664930

 MMsINC code: MMs00916024
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC(O)c1ccccc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H24N2O5S/c1-30-20-14-12-19(13-15-20)25(31(28,29)21-10-6-3-7-11-21)17-23(27)24-16-22(26)18-8-4-2-5-9-18/h2-15,22,26H,16-17H2,1H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -4.91061  SlogP: 2.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584853  Sterimol/B1: 2.42467  Sterimol/B2: 3.90551  Sterimol/B3: 4.23953
  Sterimol/B4: 12.304  Sterimol/L: 18.8839 
 
 Surface and Volume Properties
  Accessible surface: 724.823  Positive charged surface: 434.483  Negative charged surface: 290.34  Volume: 409.25
  Hydrophobic surface: 593.312  Hydrophilic surface: 131.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.