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PUBCHEM-ZINC02870401

 MMsINC code: MMs02948373
Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1c(C(=O)C)c(C)c(C(OCC)=O)c1NC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C20H19N3O5S/c1-4-28-20(27)16-11(2)17(12(3)24)29-18(16)22-15(25)9-23-10-21-14-8-6-5-7-13(14)19(23)26/h5-8,10H,4,9H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.27778  SlogP: 3.19012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581613  Sterimol/B1: 2.39037  Sterimol/B2: 2.84012  Sterimol/B3: 4.89314
  Sterimol/B4: 10.8925  Sterimol/L: 17.5555 
 
 Surface and Volume Properties
  Accessible surface: 680.888  Positive charged surface: 408.37  Negative charged surface: 272.518  Volume: 365.75
  Hydrophobic surface: 494.043  Hydrophilic surface: 186.845
 
 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.