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CHEMDIV-ZINC06839623

 MMsINC code: MMs01045412
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)Nc2ccc(OCC)cc2)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O4S/c1-3-27-14-10-8-13(9-11-14)21-20(24)18-16-12-28(25,26)17-7-5-4-6-15(17)19(16)23(2)22-18/h4-11H,3,12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.8737  SlogP: 3.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212526  Sterimol/B1: 2.66365  Sterimol/B2: 4.48293  Sterimol/B3: 4.48589
  Sterimol/B4: 6.32105  Sterimol/L: 20.2418 
 
 Surface and Volume Properties
  Accessible surface: 643.264  Positive charged surface: 386.594  Negative charged surface: 256.67  Volume: 348.5
  Hydrophobic surface: 481.98  Hydrophilic surface: 161.284
 
 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.