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CHEMDIV-ZINC02466773

 MMsINC code: MMs00878482
Type: Neutral
Formula: C17H15F2N3O4S
SMILES:   s1c2c(N(CC(=O)NCCOC)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChI:   InChI=1/C17H15F2N3O4S/c1-26-6-5-20-14(23)9-21-13-4-7-27-15(13)16(24)22(17(21)25)12-3-2-10(18)8-11(12)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.386 g/mol  logS: -4.26162  SlogP: 2.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624179  Sterimol/B1: 2.94681  Sterimol/B2: 3.87677  Sterimol/B3: 4.18142
  Sterimol/B4: 7.6058  Sterimol/L: 17.5032 
 
 Surface and Volume Properties
  Accessible surface: 617.135  Positive charged surface: 346.478  Negative charged surface: 270.657  Volume: 324.625
  Hydrophobic surface: 513.144  Hydrophilic surface: 103.991
 
 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.