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ENAMINE-ZINC03496640

 MMsINC code: MMs01474114
Type: Ionized
Formula: C20H18N3O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)c2ccccc2NCc2occc2)cc1
InChI:   InChI=1/C20H19N3O6S/c21-30(26,27)16-9-7-14(8-10-16)23-19(24)13-29-20(25)17-5-1-2-6-18(17)22-12-15-4-3-11-28-15/h1-11H,12-13H2,(H4,21,22,23,24,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.445 g/mol  logS: -5.32997  SlogP: 2.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205296  Sterimol/B1: 2.50894  Sterimol/B2: 3.26535  Sterimol/B3: 3.84046
  Sterimol/B4: 10.6079  Sterimol/L: 19.7513 
 
 Surface and Volume Properties
  Accessible surface: 713.786  Positive charged surface: 353.457  Negative charged surface: 360.329  Volume: 373.75
  Hydrophobic surface: 510.219  Hydrophilic surface: 203.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01474113
ENAMINE-ZINC03496640