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AURORAFEINCHEMIE-ZINC04301946

 MMsINC code: MMs00469404
Type: Neutral
Formula: C13H17FN2O3S
SMILES:   S(CCC(NC(=O)NCc1ccc(F)cc1)C(O)=O)C
InChI:   InChI=1/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.05466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -2.8567  SlogP: 2.0976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550699  Sterimol/B1: 2.14542  Sterimol/B2: 2.93191  Sterimol/B3: 3.70718
  Sterimol/B4: 9.2219  Sterimol/L: 15.3367 
 
 Surface and Volume Properties
  Accessible surface: 555.901  Positive charged surface: 315.306  Negative charged surface: 240.594  Volume: 271
  Hydrophobic surface: 371.01  Hydrophilic surface: 184.891
 
 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


MMs00469405
AURORAFEINCHEMIE-ZINC04301946