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PUBCHEM-ZINC04959356

 MMsINC code: MMs03186237
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-5-2-3-6-15(14)19)17(16-7-4-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=93.7537 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: 0.300014  Sterimol/B1: 2.16365  Sterimol/B2: 4.13808  Sterimol/B3: 6.76451
  Sterimol/B4: 7.47726  Sterimol/L: 13.1011 
 
 Surface and Volume Properties
  Accessible surface: 560.397  Positive charged surface: 348.063  Negative charged surface: 212.333  Volume: 323.75
  Hydrophobic surface: 507.044  Hydrophilic surface: 53.353
 
 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


MMs03186238
PUBCHEM-ZINC04959356