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IBS-ZINC02030132

 MMsINC code: MMs01780927
Type: Neutral
Formula: C28H22N2O3S
SMILES:   S(CC(OCc1ccccc1)=O)c1nc(cc(-c2ccccc2)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C28H22N2O3S/c1-32-23-14-12-22(13-15-23)26-16-24(21-10-6-3-7-11-21)25(17-29)28(30-26)34-19-27(31)33-18-20-8-4-2-5-9-20/h2-16H,18-19H2,1H3

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Potential Energy
Epot(MMFF94)=118.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.561 g/mol  logS: -8.85834  SlogP: 6.39778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304429  Sterimol/B1: 2.52297  Sterimol/B2: 3.43709  Sterimol/B3: 3.82594
  Sterimol/B4: 13.5793  Sterimol/L: 20.9171 
 
 Surface and Volume Properties
  Accessible surface: 802.066  Positive charged surface: 441.27  Negative charged surface: 351.11  Volume: 446.75
  Hydrophobic surface: 649.522  Hydrophilic surface: 152.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.