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KEYORGANICS-ZINC04002353

 MMsINC code: MMs02114877
Type: Neutral
Formula: C20H21N3O5S
SMILES:   s1c2nccc(OC)c2c(N\C=N\OCc2ccccc2OC)c1C(OCC)=O
InChI:   InChI=1/C20H21N3O5S/c1-4-27-20(24)18-17(16-15(26-3)9-10-21-19(16)29-18)22-12-23-28-11-13-7-5-6-8-14(13)25-2/h5-10,12H,4,11H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=126.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.44811  SlogP: 4.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141216  Sterimol/B1: 2.21256  Sterimol/B2: 3.5693  Sterimol/B3: 5.28269
  Sterimol/B4: 10.6955  Sterimol/L: 15.947 
 
 Surface and Volume Properties
  Accessible surface: 701.771  Positive charged surface: 506.922  Negative charged surface: 189.064  Volume: 376.25
  Hydrophobic surface: 583.677  Hydrophilic surface: 118.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.