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PUBCHEM-ZINC03030848

 MMsINC code: MMs02983044
Type: Neutral
Formula: C20H21FN2O3S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O3S/c1-13(24)23-18(19(25)22-11-14-3-7-16(21)8-4-14)12-27-20(23)15-5-9-17(26-2)10-6-15/h3-10,18,20H,11-12H2,1-2H3,(H,22,25)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.463 g/mol  logS: -4.73966  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085563  Sterimol/B1: 2.35267  Sterimol/B2: 3.01947  Sterimol/B3: 6.80077
  Sterimol/B4: 7.066  Sterimol/L: 17.3972 
 
 Surface and Volume Properties
  Accessible surface: 645.587  Positive charged surface: 388.76  Negative charged surface: 256.827  Volume: 358
  Hydrophobic surface: 537.594  Hydrophilic surface: 107.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.