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PUBCHEM-ZINC04959666

 MMsINC code: MMs03186285
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=100.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -3.91714  SlogP: 3.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754186  Sterimol/B1: 1.9907  Sterimol/B2: 3.67266  Sterimol/B3: 5.14158
  Sterimol/B4: 6.96448  Sterimol/L: 16.0792 
 
 Surface and Volume Properties
  Accessible surface: 567.952  Positive charged surface: 343.225  Negative charged surface: 224.727  Volume: 324.875
  Hydrophobic surface: 506.281  Hydrophilic surface: 61.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03186286
PUBCHEM-ZINC04959666