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PUBCHEM-ZINC03105510

 MMsINC code: MMs02994576
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCc3cc(OC)c(OC)cc3C1)cccc2)c1ccc(
cc1)C
InChI:   InChI=1/C28H30N2O5S/c1-19-8-10-24(11-9-19)36(32,33)30-18-22-7-5-4-6-20(22)14-25(30)28(31)29-13-12-21-15-26(34-2)27(35-3)16-23(21)17-29/h4-11,15-16,25H,12-14,17-18H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -5.84324  SlogP: 4.24546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110536  Sterimol/B1: 2.3207  Sterimol/B2: 4.8009  Sterimol/B3: 5.12965
  Sterimol/B4: 9.9643  Sterimol/L: 19.4626 
 
 Surface and Volume Properties
  Accessible surface: 772.122  Positive charged surface: 523.628  Negative charged surface: 248.494  Volume: 469.75
  Hydrophobic surface: 702.758  Hydrophilic surface: 69.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.