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COMGENEX-ZINC06836055

 MMsINC code: MMs01214734
Type: Neutral
Formula: C20H21FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC(C)C)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O2S/c1-13(2)22-19(25)18(14-6-4-3-5-7-14)23-17(24)12-26-20(23)15-8-10-16(21)11-9-15/h3-11,13,18,20H,12H2,1-2H3,(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)=92.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -5.33634  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307496  Sterimol/B1: 3.83222  Sterimol/B2: 4.4631  Sterimol/B3: 5.45127
  Sterimol/B4: 7.58371  Sterimol/L: 12.5736 
 
 Surface and Volume Properties
  Accessible surface: 590.856  Positive charged surface: 333.572  Negative charged surface: 257.284  Volume: 347.25
  Hydrophobic surface: 474.112  Hydrophilic surface: 116.744
 
 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.