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PUBCHEM-ZINC06023313

 MMsINC code: MMs03498536
Type: Neutral
Formula: C26H21N3O4S2
SMILES:   S(=O)(=O)(N(C(C#N)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cc
ccc1
InChI:   InChI=1/C26H21N3O4S2/c27-20-26(21-10-4-1-5-11-21)29(35(32,33)25-14-8-3-9-15-25)23-18-16-22(17-19-23)28-34(30,31)24-12-6-2-7-13-24/h1-19,26,28H/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.603 g/mol  logS: -6.92941  SlogP: 5.04308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23894  Sterimol/B1: 2.32841  Sterimol/B2: 4.40865  Sterimol/B3: 6.65411
  Sterimol/B4: 8.49756  Sterimol/L: 15.0356 
 
 Surface and Volume Properties
  Accessible surface: 675.865  Positive charged surface: 327.342  Negative charged surface: 348.522  Volume: 444.5
  Hydrophobic surface: 486.29  Hydrophilic surface: 189.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.