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CHEMSTAR-ZINC04090924

 MMsINC code: MMs01101701
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S=C(Nc1ccc(cc1)C(OCCCC)=O)NC(=O)c1cc(OCC)cc(OCC)c1
InChI:   InChI=1/C23H28N2O5S/c1-4-7-12-30-22(27)16-8-10-18(11-9-16)24-23(31)25-21(26)17-13-19(28-5-2)15-20(14-17)29-6-3/h8-11,13-15H,4-7,12H2,1-3H3,(H2,24,25,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -6.99947  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01222  Sterimol/B1: 2.54222  Sterimol/B2: 4.50572  Sterimol/B3: 5.33973
  Sterimol/B4: 6.00405  Sterimol/L: 26.2537 
 
 Surface and Volume Properties
  Accessible surface: 811.81  Positive charged surface: 537.712  Negative charged surface: 274.098  Volume: 424.875
  Hydrophobic surface: 579.452  Hydrophilic surface: 232.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.