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PUBCHEM-ZINC06459021

 MMsINC code: MMs03746566
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)\C=C/c1ccccc1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C24H21N3O2S/c1-29-20-13-14-21-22(15-20)27-24(26-21)30-16-23(28)25-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b8-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -8.34871  SlogP: 5.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135475  Sterimol/B1: 3.14919  Sterimol/B2: 3.28465  Sterimol/B3: 5.07121
  Sterimol/B4: 5.39979  Sterimol/L: 22.6917 
 
 Surface and Volume Properties
  Accessible surface: 702.448  Positive charged surface: 442.287  Negative charged surface: 260.162  Volume: 395.125
  Hydrophobic surface: 568.704  Hydrophilic surface: 133.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.