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CHEMBRIDGE-ZINC04755794

 MMsINC code: MMs00785248
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1\C(\NC(=O)C1CC(O)=O)=N\N=C\c1ccc(OCc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H19N3O4S/c1-13-2-4-15(5-3-13)12-27-16-8-6-14(7-9-16)11-21-23-20-22-19(26)17(28-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/b21-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -5.61897  SlogP: 3.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211002  Sterimol/B1: 3.37542  Sterimol/B2: 3.53777  Sterimol/B3: 3.73868
  Sterimol/B4: 6.48373  Sterimol/L: 24.0057 
 
 Surface and Volume Properties
  Accessible surface: 700.011  Positive charged surface: 393.035  Negative charged surface: 306.975  Volume: 362.25
  Hydrophobic surface: 451.676  Hydrophilic surface: 248.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00785249
CHEMBRIDGE-ZINC04755794