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IBS-ZINC02092823

 MMsINC code: MMs01782739
Type: Neutral
Formula: C22H23NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6S/c1-14(2)12-19(23-30(26,27)18-9-4-15(3)5-10-18)22(25)28-17-8-6-16-7-11-21(24)29-20(16)13-17/h4-11,13-14,19,23H,12H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -6.78282  SlogP: 3.22582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077627  Sterimol/B1: 2.71557  Sterimol/B2: 3.02826  Sterimol/B3: 6.59958
  Sterimol/B4: 7.97032  Sterimol/L: 19.0266 
 
 Surface and Volume Properties
  Accessible surface: 675.586  Positive charged surface: 369.993  Negative charged surface: 305.593  Volume: 389.25
  Hydrophobic surface: 480.976  Hydrophilic surface: 194.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.