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AURORAFEINCHEMIE-ZINC05429328

 MMsINC code: MMs00475352
Type: Neutral
Formula: C12H15FN2O3S
SMILES:   S(CCC(NC(=O)Nc1ccc(F)cc1)C(O)=O)C
InChI:   InChI=1/C12H15FN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.327 g/mol  logS: -2.91266  SlogP: 2.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562378  Sterimol/B1: 2.04137  Sterimol/B2: 2.55569  Sterimol/B3: 3.57741
  Sterimol/B4: 8.859  Sterimol/L: 15.3677 
 
 Surface and Volume Properties
  Accessible surface: 518.542  Positive charged surface: 290.561  Negative charged surface: 227.981  Volume: 252.875
  Hydrophobic surface: 342.72  Hydrophilic surface: 175.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00475353
AURORAFEINCHEMIE-ZINC05429328