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ENAMINE-ZINC03182713

 MMsINC code: MMs01298219
Type: Neutral
Formula: C20H21F3N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H21F3N2O4S/c1-13-11-25(12-14(2)29-13)30(27,28)18-8-6-15(7-9-18)19(26)24-17-5-3-4-16(10-17)20(21,22)23/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.458 g/mol  logS: -5.27088  SlogP: 4.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768251  Sterimol/B1: 2.07815  Sterimol/B2: 4.21097  Sterimol/B3: 4.78392
  Sterimol/B4: 7.86254  Sterimol/L: 17.3152 
 
 Surface and Volume Properties
  Accessible surface: 649.578  Positive charged surface: 331.216  Negative charged surface: 318.362  Volume: 370.25
  Hydrophobic surface: 403.425  Hydrophilic surface: 246.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.