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CHEMBLOCK-ZINC04553255

 MMsINC code: MMs00556496
Type: Neutral
Formula: C13H15FN2O4S
SMILES:   S(=O)(=O)(C)C1C(N(CCN)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.337 g/mol  logS: -2.00272  SlogP: -0.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215318  Sterimol/B1: 3.24245  Sterimol/B2: 4.45982  Sterimol/B3: 4.75119
  Sterimol/B4: 6.4672  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 465.502  Positive charged surface: 274.375  Negative charged surface: 191.127  Volume: 258.25
  Hydrophobic surface: 288.761  Hydrophilic surface: 176.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00556497
CHEMBLOCK-ZINC04553255