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PUBCHEM-ZINC01976330

 MMsINC code: MMs02836384
Type: Neutral
Formula: C27H26N4O5S
SMILES:   S(C1=C(Nc2cc(ccc2O)C)C(=O)N(C1=O)c1ccccc1C(OCCC)=O)c1nc(cc(n
1)C)C
InChI:   InChI=1/C27H26N4O5S/c1-5-12-36-26(35)18-8-6-7-9-20(18)31-24(33)22(30-19-13-15(2)10-11-21(19)32)23(25(31)34)37-27-28-16(3)14-17(4)29-27/h6-11,13-14,30,32H,5,12H2,1-4H3

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Potential Energy
Epot(MMFF94)=127.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.594 g/mol  logS: -8.21465  SlogP: 4.66346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.282553  Sterimol/B1: 2.66897  Sterimol/B2: 6.78335  Sterimol/B3: 7.32447
  Sterimol/B4: 8.97965  Sterimol/L: 17.9958 
 
 Surface and Volume Properties
  Accessible surface: 821.306  Positive charged surface: 488.329  Negative charged surface: 332.977  Volume: 479.625
  Hydrophobic surface: 619.439  Hydrophilic surface: 201.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.