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COMGENEX-ZINC04926022

 MMsINC code: MMs01169966
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1cc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H22N2O3S/c1-28-22-8-7-16(13-23(22)29-2)9-11-25-24(27)19-14-21(17-10-12-30-15-17)26-20-6-4-3-5-18(19)20/h3-8,10,12-15H,9,11H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.09861  SlogP: 4.95297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714349  Sterimol/B1: 2.39387  Sterimol/B2: 5.84026  Sterimol/B3: 7.07661
  Sterimol/B4: 7.69485  Sterimol/L: 19.5268 
 
 Surface and Volume Properties
  Accessible surface: 725.347  Positive charged surface: 433.673  Negative charged surface: 286.267  Volume: 397.5
  Hydrophobic surface: 654.286  Hydrophilic surface: 71.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.