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COMGENEX-ZINC06663677

 MMsINC code: MMs01176822
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1cc(F)ccc1)C(=O)NC1CC1
InChI:   InChI=1/C21H21FN2O2S/c1-13-5-7-14(8-6-13)20(26)24-18(19(25)23-17-9-10-17)12-27-21(24)15-3-2-4-16(22)11-15/h2-8,11,17-18,21H,9-10,12H2,1H3,(H,23,25)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.70822  SlogP: 3.76462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108033  Sterimol/B1: 2.79915  Sterimol/B2: 3.45695  Sterimol/B3: 5.48059
  Sterimol/B4: 7.78296  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 610.284  Positive charged surface: 355.174  Negative charged surface: 255.109  Volume: 353.375
  Hydrophobic surface: 482.033  Hydrophilic surface: 128.251
 
 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.