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COMGENEX-ZINC06836051

 MMsINC code: MMs01214730
Type: Neutral
Formula: C22H19FN2O3S
SMILES:   S1CC(=O)N(C(C(=O)NCc2occc2)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C22H19FN2O3S/c23-17-10-8-16(9-11-17)22-25(19(26)14-29-22)20(15-5-2-1-3-6-15)21(27)24-13-18-7-4-12-28-18/h1-12,20,22H,13-14H2,(H,24,27)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.469 g/mol  logS: -6.20139  SlogP: 4.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293314  Sterimol/B1: 2.31561  Sterimol/B2: 2.6545  Sterimol/B3: 7.76285
  Sterimol/B4: 9.37632  Sterimol/L: 14.4917 
 
 Surface and Volume Properties
  Accessible surface: 637.444  Positive charged surface: 328.091  Negative charged surface: 309.353  Volume: 372
  Hydrophobic surface: 528.427  Hydrophilic surface: 109.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.