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CHEMDIV-ZINC03053829

 MMsINC code: MMs00908661
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(CCCC)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1OC
InChI:   InChI=1/C24H29N3O2S/c1-3-4-15-30-16-9-14-25-24(28)19-17-23(26-20-11-6-5-10-18(19)20)27-21-12-7-8-13-22(21)29-2/h5-8,10-13,17H,3-4,9,14-16H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -6.33936  SlogP: 5.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147172  Sterimol/B1: 3.2359  Sterimol/B2: 3.45751  Sterimol/B3: 5.12711
  Sterimol/B4: 9.3313  Sterimol/L: 23.4732 
 
 Surface and Volume Properties
  Accessible surface: 783.779  Positive charged surface: 543.379  Negative charged surface: 234.993  Volume: 423.625
  Hydrophobic surface: 652.047  Hydrophilic surface: 131.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.