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COMGENEX-ZINC06777590

 MMsINC code: MMs01209949
Type: Neutral
Formula: C20H21FN2O3S
SMILES:   S1CC(=O)N(C(C(=O)NCCOC)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O3S/c1-26-12-11-22-19(25)18(14-5-3-2-4-6-14)23-17(24)13-27-20(23)15-7-9-16(21)10-8-15/h2-10,18,20H,11-13H2,1H3,(H,22,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.463 g/mol  logS: -4.82456  SlogP: 3.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279786  Sterimol/B1: 3.95343  Sterimol/B2: 4.81432  Sterimol/B3: 5.76723
  Sterimol/B4: 8.77373  Sterimol/L: 13.8819 
 
 Surface and Volume Properties
  Accessible surface: 623.078  Positive charged surface: 393.605  Negative charged surface: 229.472  Volume: 356.25
  Hydrophobic surface: 539.316  Hydrophilic surface: 83.762
 
 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.