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PUBCHEM-ZINC05595683

 MMsINC code: MMs03318071
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)=108.023 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: 0.00533456  Sterimol/B1: 2.5292  Sterimol/B2: 3.35628  Sterimol/B3: 4.32009
  Sterimol/B4: 4.60924  Sterimol/L: 26.9634 
 
 Surface and Volume Properties
  Accessible surface: 734.975  Positive charged surface: 435.82  Negative charged surface: 299.155  Volume: 397.125
  Hydrophobic surface: 593.504  Hydrophilic surface: 141.471
 
 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.