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ENAMINE-ZINC03336685

 MMsINC code: MMs01380291
Type: Ionized
Formula: C21H20N3O6S2-
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(=O)NCc1ccc(S(=O)([O-])=[
NH])cc1
InChI:   InChI=1/C21H21N3O6S2/c1-30-18-8-6-17(7-9-18)24-32(28,29)20-12-4-16(5-13-20)21(25)23-14-15-2-10-19(11-3-15)31(22,26)27/h2-13,24H,14H2,1H3,(H3,22,23,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.538 g/mol  logS: -5.26213  SlogP: 2.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057781  Sterimol/B1: 2.41274  Sterimol/B2: 4.0021  Sterimol/B3: 4.36629
  Sterimol/B4: 8.63689  Sterimol/L: 21.7119 
 
 Surface and Volume Properties
  Accessible surface: 732.453  Positive charged surface: 384.849  Negative charged surface: 347.604  Volume: 404.125
  Hydrophobic surface: 483.209  Hydrophilic surface: 249.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs01380290
ENAMINE-ZINC03336685