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PUBCHEM-ZINC00975228

 MMsINC code: MMs02747398
Type: Neutral
Formula: C26H23N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cccnc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H23N3O4S/c1-33-24-15-13-23(14-16-24)29(34(31,32)25-7-3-2-4-8-25)19-20-9-11-21(12-10-20)26(30)28-22-6-5-17-27-18-22/h2-18H,19H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.553 g/mol  logS: -5.65243  SlogP: 5.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123303  Sterimol/B1: 2.12809  Sterimol/B2: 3.68902  Sterimol/B3: 5.6697
  Sterimol/B4: 10.0369  Sterimol/L: 18.2865 
 
 Surface and Volume Properties
  Accessible surface: 716.053  Positive charged surface: 438.834  Negative charged surface: 277.219  Volume: 434
  Hydrophobic surface: 588.237  Hydrophilic surface: 127.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.