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ASINEX-ZINC06681306

 MMsINC code: MMs00444831
Type: Neutral
Formula: C15H17FN2O4S2
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1C(=O)NCCOC
InChI:   InChI=1/C15H17FN2O4S2/c1-18(12-5-3-11(16)4-6-12)24(20,21)13-9-14(23-10-13)15(19)17-7-8-22-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -3.51272  SlogP: 2.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762835  Sterimol/B1: 2.95346  Sterimol/B2: 3.27479  Sterimol/B3: 5.18308
  Sterimol/B4: 7.81582  Sterimol/L: 16.666 
 
 Surface and Volume Properties
  Accessible surface: 594.038  Positive charged surface: 344.567  Negative charged surface: 249.471  Volume: 317.375
  Hydrophobic surface: 486.651  Hydrophilic surface: 107.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.