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PUBCHEM-ZINC04959469

 MMsINC code: MMs03186257
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-2-5-15(19)12-14)17(16-6-3-11-24-16)21-7-9-23-10-8-21/h2-6,11-13,17H,7-10H2,1H3,(H,20,22)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=97.7028 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: 0.0758522  Sterimol/B1: 1.9893  Sterimol/B2: 3.66072  Sterimol/B3: 5.13775
  Sterimol/B4: 6.9643  Sterimol/L: 15.8154 
 
 Surface and Volume Properties
  Accessible surface: 563.993  Positive charged surface: 339.762  Negative charged surface: 224.232  Volume: 322.25
  Hydrophobic surface: 502.216  Hydrophilic surface: 61.777
 
 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


MMs03186258
PUBCHEM-ZINC04959469