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IBS-ZINC02430327

 MMsINC code: MMs01861535
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=2)cc
1
InChI:   InChI=1/C23H24N2O5S/c1-15-12-16(2)22-19(13-15)20(26)14-21(30-22)23(27)24-17-6-8-18(9-7-17)31(28,29)25-10-4-3-5-11-25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -6.07912  SlogP: 3.57574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456122  Sterimol/B1: 3.92035  Sterimol/B2: 3.98526  Sterimol/B3: 5.05074
  Sterimol/B4: 5.89267  Sterimol/L: 19.9192 
 
 Surface and Volume Properties
  Accessible surface: 689.156  Positive charged surface: 418.721  Negative charged surface: 270.435  Volume: 400.375
  Hydrophobic surface: 553.875  Hydrophilic surface: 135.281
 
 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.