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ASINEX-ZINC02841376

MMsINC code: MMs00279061

Type: Neutral
Formula: C18H18F3NO4S
SMILES:   s1cccc1C(=O)N(CC)c1ccc(cc1)C(O)(C(OCC)=O)C(F)(F)F
InChI:   InChI=1/C18H18F3NO4S/c1-3-22(15(23)14-6-5-11-27-14)13-9-7-12(8-10-13)17(25,18(19,20)21)16(24)26-4-2/h5-11,25H,3-4H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=179.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.405 g/mol  logS: -4.97215  SlogP: 4.4592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869705  Sterimol/B1: 2.42915  Sterimol/B2: 2.80063  Sterimol/B3: 6.22108
  Sterimol/B4: 6.4116  Sterimol/L: 18.533 
 
 Surface and Volume Properties
  Accessible surface: 606.796  Positive charged surface: 311.041  Negative charged surface: 295.755  Volume: 332.75
  Hydrophobic surface: 400.675  Hydrophilic surface: 206.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.