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ENAMINE-ZINC03521077

 MMsINC code: MMs01488988
Type: Ionized
Formula: C22H19N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C(OC(=O)c2ccccc2Oc2ccccc2)C)cc
1
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,(H3,23,24,25,27,28)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -6.12396  SlogP: 3.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101081  Sterimol/B1: 2.20196  Sterimol/B2: 2.47845  Sterimol/B3: 6.87625
  Sterimol/B4: 8.72203  Sterimol/L: 19.4718 
 
 Surface and Volume Properties
  Accessible surface: 722.045  Positive charged surface: 358.029  Negative charged surface: 364.016  Volume: 392.875
  Hydrophobic surface: 548.353  Hydrophilic surface: 173.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01488987
ENAMINE-ZINC03521077