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CHEMSTAR-ZINC01144717

 MMsINC code: MMs01077449
Type: Neutral
Formula: C20H19N3O5S
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)/b21-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.19543  SlogP: 2.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205753  Sterimol/B1: 3.06456  Sterimol/B2: 3.2105  Sterimol/B3: 3.24981
  Sterimol/B4: 10.1546  Sterimol/L: 18.4334 
 
 Surface and Volume Properties
  Accessible surface: 697.648  Positive charged surface: 413.267  Negative charged surface: 284.381  Volume: 371.75
  Hydrophobic surface: 446.6  Hydrophilic surface: 251.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01077450
CHEMSTAR-ZINC01144717