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PUBCHEM-ZINC00707471

 MMsINC code: MMs02731772
Type: Neutral
Formula: C28H24N2O5S
SMILES:   S1(=O)(=O)N=C(N(CC(OC(=O)c2c3c(ccc2)cccc3)COc2ccccc2)C)c2c1c
ccc2
InChI:   InChI=1/C28H24N2O5S/c1-30(27-25-15-7-8-17-26(25)36(32,33)29-27)18-22(19-34-21-12-3-2-4-13-21)35-28(31)24-16-9-11-20-10-5-6-14-23(20)24/h2-17,22H,18-19H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.575 g/mol  logS: -7.81991  SlogP: 4.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202363  Sterimol/B1: 3.08151  Sterimol/B2: 5.27041  Sterimol/B3: 6.95333
  Sterimol/B4: 9.92425  Sterimol/L: 18.3881 
 
 Surface and Volume Properties
  Accessible surface: 784.063  Positive charged surface: 404.579  Negative charged surface: 367.758  Volume: 455.375
  Hydrophobic surface: 667.566  Hydrophilic surface: 116.497
 
 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.