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AURORAFEINCHEMIE-ZINC05306646

 MMsINC code: MMs00473629
Type: Neutral
Formula: C15H17FN2O3S
SMILES:   S(CCC(NC(=O)c1n(c2c(c1)cc(F)cc2)C)C(O)=O)C
InChI:   InChI=1/C15H17FN2O3S/c1-18-12-4-3-10(16)7-9(12)8-13(18)14(19)17-11(15(20)21)5-6-22-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,19)(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.376 g/mol  logS: -3.35231  SlogP: 2.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923579  Sterimol/B1: 2.52442  Sterimol/B2: 3.39572  Sterimol/B3: 4.96768
  Sterimol/B4: 7.73491  Sterimol/L: 15.041 
 
 Surface and Volume Properties
  Accessible surface: 566.246  Positive charged surface: 317.182  Negative charged surface: 243.927  Volume: 290.375
  Hydrophobic surface: 405.25  Hydrophilic surface: 160.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00473630
AURORAFEINCHEMIE-ZINC05306646