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CHEMDIV-ZINC04790909

 MMsINC code: MMs00956012
Type: Neutral
Formula: C29H29FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
Nc1ccc(OCC)cc1
InChI:   InChI=1/C29H29FN4O5S/c1-2-39-22-13-11-21(12-14-22)31-28(35)20-33-19-27(23-7-3-4-8-24(23)29(33)36)40(37,38)34-17-15-32(16-18-34)26-10-6-5-9-25(26)30/h3-14,19H,2,15-18,20H2,1H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.638 g/mol  logS: -6.30917  SlogP: 3.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869885  Sterimol/B1: 3.13602  Sterimol/B2: 3.59339  Sterimol/B3: 5.97967
  Sterimol/B4: 11.4182  Sterimol/L: 19.9016 
 
 Surface and Volume Properties
  Accessible surface: 861.351  Positive charged surface: 523.971  Negative charged surface: 337.38  Volume: 504
  Hydrophobic surface: 699.119  Hydrophilic surface: 162.232
 
 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.