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PUBCHEM-ZINC00598114

 MMsINC code: MMs02711356
Type: Neutral
Formula: C24H27FN2O2S
SMILES:   s1cccc1C(OCCN1CCN(CC1)C\C=C\c1occc1)c1ccc(F)cc1
InChI:   InChI=1/C24H27FN2O2S/c25-21-9-7-20(8-10-21)24(23-6-3-19-30-23)29-18-16-27-14-12-26(13-15-27)11-1-4-22-5-2-17-28-22/h1-10,17,19,24H,11-16,18H2/b4-1+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.556 g/mol  logS: -5.34054  SlogP: 5.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890408  Sterimol/B1: 3.05763  Sterimol/B2: 5.55699  Sterimol/B3: 6.23457
  Sterimol/B4: 6.3799  Sterimol/L: 20.5575 
 
 Surface and Volume Properties
  Accessible surface: 750.686  Positive charged surface: 467.362  Negative charged surface: 283.324  Volume: 417.125
  Hydrophobic surface: 727.255  Hydrophilic surface: 23.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02711357
PUBCHEM-ZINC00598114