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IBS-ZINC02151816

 MMsINC code: MMs01796044
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1c2c(OC(=O)C(C)=C2C)cc(
c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O6S/c1-17-9-11-22(12-10-17)39(35,36)32-25(15-21-16-31-24-8-6-5-7-23(21)24)30(34)38-27-14-18(2)13-26-28(27)19(3)20(4)29(33)37-26/h5-14,16,25,31-32H,15H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -8.16394  SlogP: 4.99231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134377  Sterimol/B1: 2.51675  Sterimol/B2: 4.01434  Sterimol/B3: 5.09171
  Sterimol/B4: 13.6691  Sterimol/L: 17.2083 
 
 Surface and Volume Properties
  Accessible surface: 760.13  Positive charged surface: 427.722  Negative charged surface: 329.626  Volume: 496.625
  Hydrophobic surface: 592.171  Hydrophilic surface: 167.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.