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CHEMBRIDGE-ZINC00702706

 MMsINC code: MMs00640983
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1cccc1C1N(CC2OCCC2)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H23NO5S/c1-2-27-15-9-7-14(8-10-15)20(24)18-19(17-6-4-12-29-17)23(22(26)21(18)25)13-16-5-3-11-28-16/h4,6-10,12,16,19,25H,2-3,5,11,13H2,1H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -4.74188  SlogP: 3.9996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1726  Sterimol/B1: 2.85916  Sterimol/B2: 3.98699  Sterimol/B3: 6.58762
  Sterimol/B4: 9.42357  Sterimol/L: 16.0562 
 
 Surface and Volume Properties
  Accessible surface: 684.168  Positive charged surface: 425.284  Negative charged surface: 258.884  Volume: 386
  Hydrophobic surface: 547.666  Hydrophilic surface: 136.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00640984
CHEMBRIDGE-ZINC00702706


MMs00640986
CHEMBRIDGE-ZINC00702706


MMs00640985
CHEMBRIDGE-ZINC00702706