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PUBCHEM-ZINC00741753

 MMsINC code: MMs02735514
Type: Neutral
Formula: C26H24N2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O3S/c1-19-14-16-22(17-15-19)32(30,31)28-25(18-20-8-3-2-4-9-20)26(29)27-24-13-7-11-21-10-5-6-12-23(21)24/h2-17,25,28H,18H2,1H3,(H,27,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.555 g/mol  logS: -7.40046  SlogP: 4.67649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212266  Sterimol/B1: 2.10007  Sterimol/B2: 4.34394  Sterimol/B3: 5.58225
  Sterimol/B4: 10.9398  Sterimol/L: 16.0201 
 
 Surface and Volume Properties
  Accessible surface: 711.848  Positive charged surface: 381.256  Negative charged surface: 320.53  Volume: 419.75
  Hydrophobic surface: 645.046  Hydrophilic surface: 66.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.