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PUBCHEM-ZINC02855728

 MMsINC code: MMs02940908
Type: Neutral
Formula: C27H24FN3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCc1occc1)c1ccc(OC)cc1)c1ccc
(F)cc1
InChI:   InChI=1/C27H24FN3O6S/c1-36-21-12-10-20(11-13-21)31(38(34,35)23-14-8-19(28)9-15-23)18-26(32)30-25-7-3-2-6-24(25)27(33)29-17-22-5-4-16-37-22/h2-16H,17-18H2,1H3,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.568 g/mol  logS: -7.12969  SlogP: 4.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428882  Sterimol/B1: 3.09966  Sterimol/B2: 3.95025  Sterimol/B3: 4.297
  Sterimol/B4: 11.8745  Sterimol/L: 21.2108 
 
 Surface and Volume Properties
  Accessible surface: 834.956  Positive charged surface: 461.821  Negative charged surface: 373.135  Volume: 475.25
  Hydrophobic surface: 701.576  Hydrophilic surface: 133.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.