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ENAMINE-ZINC03322044

 MMsINC code: MMs01370724
Type: Neutral
Formula: C22H23FN2O8S2
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c
(F)cc1
InChI:   InChI=1/C22H23FN2O8S2/c1-31-22(28)19-14-3-2-4-16(14)34-20(19)24-18(26)12-33-21(27)13-5-6-15(23)17(11-13)35(29,30)25-7-9-32-10-8-25/h5-6,11H,2-4,7-10,12H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.562 g/mol  logS: -5.18339  SlogP: 1.97884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229214  Sterimol/B1: 1.99941  Sterimol/B2: 3.55464  Sterimol/B3: 4.74858
  Sterimol/B4: 9.1101  Sterimol/L: 22.8314 
 
 Surface and Volume Properties
  Accessible surface: 787.635  Positive charged surface: 521.388  Negative charged surface: 266.246  Volume: 435
  Hydrophobic surface: 609.949  Hydrophilic surface: 177.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.