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PUBCHEM-ZINC00321014

 MMsINC code: MMs02653316
Type: Neutral
Formula: C15H19FN2O2S
SMILES:   S1CC(N(C1)C(=O)C(C)C)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C15H19FN2O2S/c1-10(2)15(20)18-9-21-8-13(18)14(19)17-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.393 g/mol  logS: -3.14969  SlogP: 2.2658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694887  Sterimol/B1: 2.26817  Sterimol/B2: 3.79651  Sterimol/B3: 4.54491
  Sterimol/B4: 6.2556  Sterimol/L: 15.7722 
 
 Surface and Volume Properties
  Accessible surface: 555.212  Positive charged surface: 331.517  Negative charged surface: 223.695  Volume: 288.375
  Hydrophobic surface: 412.905  Hydrophilic surface: 142.307
 
 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.