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ANALYTICONDISCOVERY-ZINC05398463

 MMsINC code: MMs00036179
Type: Neutral
Formula: C21H22FN3O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1cc(F)ccc1
InChI:   InChI=1/C21H22FN3O5S/c1-13(21(29)30-2)23-18(26)16-12-24(19(27)14-5-3-6-15(22)11-14)8-9-25(16)20(28)17-7-4-10-31-17/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,23,26)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.487 g/mol  logS: -4.41794  SlogP: 1.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100371  Sterimol/B1: 2.59234  Sterimol/B2: 2.67207  Sterimol/B3: 5.1295
  Sterimol/B4: 11.7284  Sterimol/L: 14.7937 
 
 Surface and Volume Properties
  Accessible surface: 698.575  Positive charged surface: 413.216  Negative charged surface: 285.359  Volume: 389.75
  Hydrophobic surface: 569.58  Hydrophilic surface: 128.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.