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ENAMINE-ZINC02657136

 MMsINC code: MMs01279744
Type: Neutral
Formula: C21H19FN2O4S
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N(CCNC(=O)Cc2ccccc2OC)C1=O
InChI:   InChI=1/C21H19FN2O4S/c1-28-17-5-3-2-4-15(17)13-19(25)23-10-11-24-20(26)18(29-21(24)27)12-14-6-8-16(22)9-7-14/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.457 g/mol  logS: -5.33197  SlogP: 3.22947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532728  Sterimol/B1: 2.4953  Sterimol/B2: 2.51834  Sterimol/B3: 5.35503
  Sterimol/B4: 7.41583  Sterimol/L: 20.7596 
 
 Surface and Volume Properties
  Accessible surface: 691.398  Positive charged surface: 401.665  Negative charged surface: 289.733  Volume: 370.75
  Hydrophobic surface: 541.08  Hydrophilic surface: 150.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.