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PUBCHEM-ZINC04959727

 MMsINC code: MMs03186299
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)=92.74 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: 0.297504  Sterimol/B1: 2.16775  Sterimol/B2: 4.14093  Sterimol/B3: 6.72124
  Sterimol/B4: 7.47881  Sterimol/L: 13.1001 
 
 Surface and Volume Properties
  Accessible surface: 566.305  Positive charged surface: 342.305  Negative charged surface: 224  Volume: 324.75
  Hydrophobic surface: 508.862  Hydrophilic surface: 57.443
 
 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


MMs03186300
PUBCHEM-ZINC04959727