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PUBCHEM-ZINC00688700

 MMsINC code: MMs02727918
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C28H26N2O3S/c1-21-12-18-26(19-13-21)34(32,33)30-25-16-14-24(15-17-25)29-28(31)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,27,30H,20H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -7.07648  SlogP: 5.95652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672008  Sterimol/B1: 2.0948  Sterimol/B2: 3.66613  Sterimol/B3: 4.5496
  Sterimol/B4: 9.61224  Sterimol/L: 18.8521 
 
 Surface and Volume Properties
  Accessible surface: 772.975  Positive charged surface: 436.77  Negative charged surface: 336.206  Volume: 450.5
  Hydrophobic surface: 661.299  Hydrophilic surface: 111.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.