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COMGENEX-ZINC00746045

 MMsINC code: MMs01127032
Type: Neutral
Formula: C21H22F2N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1cc(F)ccc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N2O2S/c1-13(2)20(27)25-18(12-28-21(25)15-4-3-5-17(23)10-15)19(26)24-11-14-6-8-16(22)9-7-14/h3-10,13,18,21H,11-12H2,1-2H3,(H,24,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.481 g/mol  logS: -5.3878  SlogP: 4.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194684  Sterimol/B1: 2.11625  Sterimol/B2: 4.38843  Sterimol/B3: 5.33449
  Sterimol/B4: 8.55735  Sterimol/L: 16.5295 
 
 Surface and Volume Properties
  Accessible surface: 643.821  Positive charged surface: 358.089  Negative charged surface: 285.732  Volume: 368.25
  Hydrophobic surface: 530.905  Hydrophilic surface: 112.916
 
 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.