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CHEMDIV-ZINC02030125

 MMsINC code: MMs00869971
Type: Neutral
Formula: C29H24N2O4S
SMILES:   S(CC(OCc1ccccc1)=O)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C29H24N2O4S/c1-33-23-12-8-21(9-13-23)25-16-27(22-10-14-24(34-2)15-11-22)31-29(26(25)17-30)36-19-28(32)35-18-20-6-4-3-5-7-20/h3-16H,18-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.587 g/mol  logS: -8.90872  SlogP: 6.40638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026927  Sterimol/B1: 3.15486  Sterimol/B2: 3.20923  Sterimol/B3: 4.18173
  Sterimol/B4: 12.6204  Sterimol/L: 23.1735 
 
 Surface and Volume Properties
  Accessible surface: 832.556  Positive charged surface: 501.023  Negative charged surface: 322.769  Volume: 472.625
  Hydrophobic surface: 669.779  Hydrophilic surface: 162.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.