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CHEMDIV-ZINC02502282

 MMsINC code: MMs00882691
Type: Neutral
Formula: C17H15F3N2O4S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c1cc(O)ccc1
InChI:   InChI=1/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.377 g/mol  logS: -3.65194  SlogP: 3.4152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152974  Sterimol/B1: 3.16026  Sterimol/B2: 4.06474  Sterimol/B3: 4.09301
  Sterimol/B4: 5.58619  Sterimol/L: 12.7259 
 
 Surface and Volume Properties
  Accessible surface: 515.994  Positive charged surface: 283.185  Negative charged surface: 232.809  Volume: 313.375
  Hydrophobic surface: 297.246  Hydrophilic surface: 218.748
 
 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: no related molecules available.