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ENAMINE-ZINC03338864

 MMsINC code: MMs01381692
Type: Neutral
Formula: C17H21FN2O2S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)CNC(C)c1ccc(F)cc1
InChI:   InChI=1/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.431 g/mol  logS: -3.42903  SlogP: 3.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105123  Sterimol/B1: 2.51179  Sterimol/B2: 3.07921  Sterimol/B3: 5.60687
  Sterimol/B4: 6.48092  Sterimol/L: 16.3525 
 
 Surface and Volume Properties
  Accessible surface: 599.217  Positive charged surface: 367.408  Negative charged surface: 231.809  Volume: 316.125
  Hydrophobic surface: 508.611  Hydrophilic surface: 90.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01381693
ENAMINE-ZINC03338864