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APOLLO-ZINC02555850

 MMsINC code: MMs00053218
Type: Neutral
Formula: C14H16F3NO3S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)C(F)(F)F)C(OC)=O)C
InChI:   InChI=1/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.346 g/mol  logS: -4.18938  SlogP: 3.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814355  Sterimol/B1: 2.18894  Sterimol/B2: 3.00189  Sterimol/B3: 4.14207
  Sterimol/B4: 10.6942  Sterimol/L: 14.5777 
 
 Surface and Volume Properties
  Accessible surface: 572.842  Positive charged surface: 294.279  Negative charged surface: 278.562  Volume: 284.375
  Hydrophobic surface: 369.775  Hydrophilic surface: 203.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.