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NCID-ZINC01660576

 MMsINC code: MMs02297908
Type: Ionized
Formula: C19H20N3O8S-
SMILES:   S(=O)(=O)(NNC(=O)c1ccc(NC(=O)C)cc1OCC)c1cc(C(=O)[O-])c(OC)cc
1
InChI:   InChI=1/C19H21N3O8S/c1-4-30-17-9-12(20-11(2)23)5-7-14(17)18(24)21-22-31(27,28)13-6-8-16(29-3)15(10-13)19(25)26/h5-10,22H,4H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.448 g/mol  logS: -4.42516  SlogP: 0.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694786  Sterimol/B1: 2.12964  Sterimol/B2: 2.23267  Sterimol/B3: 5.49795
  Sterimol/B4: 10.6515  Sterimol/L: 18.3441 
 
 Surface and Volume Properties
  Accessible surface: 708.284  Positive charged surface: 397.59  Negative charged surface: 310.694  Volume: 383.125
  Hydrophobic surface: 428.675  Hydrophilic surface: 279.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02297907
NCID-ZINC01660576