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ENAMINE-ZINC03069808

 MMsINC code: MMs01289568
Type: Neutral
Formula: C20H23FN2O2S
SMILES:   s1c2c(CCCC2)c(CN2CCOCC2)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O2S/c21-15-7-5-14(6-8-15)19(24)22-20-17(13-23-9-11-25-12-10-23)16-3-1-2-4-18(16)26-20/h5-8H,1-4,9-13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.48 g/mol  logS: -4.8666  SlogP: 4.11684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714556  Sterimol/B1: 3.28615  Sterimol/B2: 3.73813  Sterimol/B3: 3.96538
  Sterimol/B4: 8.69212  Sterimol/L: 16.3426 
 
 Surface and Volume Properties
  Accessible surface: 601.968  Positive charged surface: 407.681  Negative charged surface: 194.287  Volume: 346.25
  Hydrophobic surface: 552.986  Hydrophilic surface: 48.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01289569
ENAMINE-ZINC03069808