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CHEMBRIDGE-ZINC02252488

 MMsINC code: MMs00705441
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(CC(=O)N)C=1NC(=O)C(C(OC)=O)C(C=1C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C18H19N3O5S/c1-3-26-11-6-4-10(5-7-11)14-12(8-19)17(27-9-13(20)22)21-16(23)15(14)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H2,20,22)(H,21,23)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -4.44285  SlogP: 1.04158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199296  Sterimol/B1: 2.22547  Sterimol/B2: 3.71186  Sterimol/B3: 6.90062
  Sterimol/B4: 9.94195  Sterimol/L: 15.9186 
 
 Surface and Volume Properties
  Accessible surface: 636.477  Positive charged surface: 412.132  Negative charged surface: 224.345  Volume: 344.25
  Hydrophobic surface: 347.154  Hydrophilic surface: 289.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.