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PUBCHEM-ZINC06393390

 MMsINC code: MMs03704288
Type: Neutral
Formula: C15H15FN2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1ccccc1F
InChI:   InChI=1/C15H15FN2O4S/c1-15(2)10(14(21)22)18-12(20)9(13(18)23-15)17-11(19)7-5-3-4-6-8(7)16/h3-6,9-10,13H,1-2H3,(H,17,19)(H,21,22)/t9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.359 g/mol  logS: -3.71312  SlogP: 1.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691658  Sterimol/B1: 2.81025  Sterimol/B2: 2.98498  Sterimol/B3: 5.1457
  Sterimol/B4: 5.31018  Sterimol/L: 15.9294 
 
 Surface and Volume Properties
  Accessible surface: 537.751  Positive charged surface: 249.671  Negative charged surface: 263.742  Volume: 286.625
  Hydrophobic surface: 306.287  Hydrophilic surface: 231.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03704289
PUBCHEM-ZINC06393390