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ASINEX-ZINC04884156

 MMsINC code: MMs00393637
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1ccc(F)cc1)C(OCC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-26-18(25)19(9-10-27-3)14-13(16(23)22(2)17(14)24)15(21-19)11-5-7-12(20)8-6-11/h5-8,13-15,21H,4,9-10H2,1-3H3/t13-,14-,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -3.61392  SlogP: 1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274731  Sterimol/B1: 2.1911  Sterimol/B2: 4.20341  Sterimol/B3: 5.09011
  Sterimol/B4: 8.46196  Sterimol/L: 13.4709 
 
 Surface and Volume Properties
  Accessible surface: 619.385  Positive charged surface: 384.443  Negative charged surface: 234.942  Volume: 353.125
  Hydrophobic surface: 477.785  Hydrophilic surface: 141.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.