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PUBCHEM-ZINC00659930

 MMsINC code: MMs02722355
Type: Neutral
Formula: C28H26N2O3S2
SMILES:   S(Cc1cc(C)c(NC(=O)c2ccc(N(S(=O)(=O)c3ccccc3)C)cc2)cc1)c1cccc
c1
InChI:   InChI=1/C28H26N2O3S2/c1-21-19-22(20-34-25-9-5-3-6-10-25)13-18-27(21)29-28(31)23-14-16-24(17-15-23)30(2)35(32,33)26-11-7-4-8-12-26/h3-19H,20H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.659 g/mol  logS: -8.04206  SlogP: 6.63112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207413  Sterimol/B1: 2.12401  Sterimol/B2: 3.64797  Sterimol/B3: 4.51283
  Sterimol/B4: 8.8867  Sterimol/L: 25.229 
 
 Surface and Volume Properties
  Accessible surface: 804.504  Positive charged surface: 428.114  Negative charged surface: 376.389  Volume: 474.75
  Hydrophobic surface: 686.125  Hydrophilic surface: 118.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.