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CHEMBRIDGE-ZINC04543239

 MMsINC code: MMs00771084
Type: Ionized
Formula: C20H18N3O5S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C20H19N3O5S/c1-27-15-9-5-8-14(18(15)28-12-13-6-3-2-4-7-13)11-21-23-20-22-19(26)16(29-20)10-17(24)25/h2-9,11,16H,10,12H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -5.45588  SlogP: 1.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524395  Sterimol/B1: 3.39493  Sterimol/B2: 4.01348  Sterimol/B3: 4.59973
  Sterimol/B4: 8.82799  Sterimol/L: 18.3637 
 
 Surface and Volume Properties
  Accessible surface: 681.885  Positive charged surface: 386.367  Negative charged surface: 295.518  Volume: 368.5
  Hydrophobic surface: 440.097  Hydrophilic surface: 241.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs00771083
CHEMBRIDGE-ZINC04543239