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COMGENEX-ZINC06833144

 MMsINC code: MMs01212418
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC2CC2)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O2S/c21-15-8-6-14(7-9-15)20-23(17(24)12-26-20)18(13-4-2-1-3-5-13)19(25)22-16-10-11-16/h1-9,16,18,20H,10-12H2,(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)=94.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -5.2343  SlogP: 3.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227401  Sterimol/B1: 2.72025  Sterimol/B2: 3.33118  Sterimol/B3: 5.14827
  Sterimol/B4: 9.25733  Sterimol/L: 13.7182 
 
 Surface and Volume Properties
  Accessible surface: 600.12  Positive charged surface: 335.428  Negative charged surface: 264.693  Volume: 341.875
  Hydrophobic surface: 477.948  Hydrophilic surface: 122.172
 
 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.