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CHEMBRIDGE-ZINC00702706

 MMsINC code: MMs00640984
Type: Tautomer
Formula: C22H23NO5S
SMILES:   s1cccc1C\1N(CC2OCCC2)C(=O)C(=O)/C/1=C(/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/h4,6-10,12,16,19,24H,2-3,5,11,13H2,1H3/b20-18-/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -4.74188  SlogP: 3.843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128293  Sterimol/B1: 2.42104  Sterimol/B2: 3.34562  Sterimol/B3: 6.76822
  Sterimol/B4: 8.02384  Sterimol/L: 17.703 
 
 Surface and Volume Properties
  Accessible surface: 647.968  Positive charged surface: 412.388  Negative charged surface: 235.579  Volume: 380.375
  Hydrophobic surface: 505.449  Hydrophilic surface: 142.519
 
 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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Parent related molecule:


MMs00640983
CHEMBRIDGE-ZINC00702706