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ENAMINE-ZINC03521077

 MMsINC code: MMs01488987
Type: Neutral
Formula: C22H20N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2ccccc2Oc2ccccc2)C)cc1
InChI:   InChI=1/C22H20N2O6S/c1-15(21(25)24-16-11-13-18(14-12-16)31(23,27)28)29-22(26)19-9-5-6-10-20(19)30-17-7-3-2-4-8-17/h2-15H,1H3,(H,24,25)(H2,23,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.476 g/mol  logS: -6.09957  SlogP: 3.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052665  Sterimol/B1: 2.12253  Sterimol/B2: 2.89343  Sterimol/B3: 7.03356
  Sterimol/B4: 7.14718  Sterimol/L: 22.3274 
 
 Surface and Volume Properties
  Accessible surface: 722.803  Positive charged surface: 393.198  Negative charged surface: 329.605  Volume: 387.5
  Hydrophobic surface: 508.322  Hydrophilic surface: 214.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01488988
ENAMINE-ZINC03521077