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FDA-ZINC08101108

 MMsINC code: MMs01727618
Type: Neutral
Formula: C32H44F3N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC(=O)CCCCCCCCC)cc(cc2)C(F)
(F)F
InChI:   InChI=1/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.783 g/mol  logS: -9.16698  SlogP: 8.3112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366657  Sterimol/B1: 2.75627  Sterimol/B2: 4.06986  Sterimol/B3: 5.82639
  Sterimol/B4: 8.62209  Sterimol/L: 28.6663 
 
 Surface and Volume Properties
  Accessible surface: 991.258  Positive charged surface: 675.289  Negative charged surface: 315.969  Volume: 574.375
  Hydrophobic surface: 792.884  Hydrophilic surface: 198.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01727619
FDA-ZINC08101108