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PUBCHEM-ZINC05899162

 MMsINC code: MMs03435143
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S=C1N(CC(C)=C)C(=O)C(\C=N\c2ccc(cc2)C(OCC)=O)=C(O)N1C
InChI:   InChI=1/C19H21N3O4S/c1-5-26-18(25)13-6-8-14(9-7-13)20-10-15-16(23)21(4)19(27)22(17(15)24)11-12(2)3/h6-10,23H,2,5,11H2,1,3-4H3/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.81915  SlogP: 2.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466041  Sterimol/B1: 2.47432  Sterimol/B2: 5.02025  Sterimol/B3: 5.15067
  Sterimol/B4: 5.70987  Sterimol/L: 19.7396 
 
 Surface and Volume Properties
  Accessible surface: 660.247  Positive charged surface: 433.483  Negative charged surface: 226.765  Volume: 359
  Hydrophobic surface: 445.502  Hydrophilic surface: 214.745
 
 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.