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IBS-ZINC02447696

 MMsINC code: MMs01867447
Type: Neutral
Formula: C22H24FNOS
SMILES:   s1cccc1C(NCCC(c1ccc(OC)cc1)c1ccc(F)cc1)C
InChI:   InChI=1/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.504 g/mol  logS: -5.27822  SlogP: 5.8641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147275  Sterimol/B1: 2.15961  Sterimol/B2: 4.16802  Sterimol/B3: 6.73765
  Sterimol/B4: 7.31867  Sterimol/L: 17.8338 
 
 Surface and Volume Properties
  Accessible surface: 660.615  Positive charged surface: 389.722  Negative charged surface: 270.893  Volume: 366
  Hydrophobic surface: 618.84  Hydrophilic surface: 41.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01867448
IBS-ZINC02447696