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ANALYTICONDISCOVERY-ZINC05413981

 MMsINC code: MMs00036870
Type: Neutral
Formula: C22H24FN5O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cccnc1)c1ccc(F)cc
1
InChI:   InChI=1/C22H24FN5O5S/c23-16-5-7-17(8-6-16)34(32,33)28-12-11-27(22(31)15-3-1-9-24-13-15)14-19(28)21(30)26-18-4-2-10-25-20(18)29/h1,3,5-9,13,18-19H,2,4,10-12,14H2,(H,25,29)(H,26,30)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.528 g/mol  logS: -3.21612  SlogP: 0.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161782  Sterimol/B1: 3.4378  Sterimol/B2: 5.35282  Sterimol/B3: 6.41354
  Sterimol/B4: 7.27772  Sterimol/L: 15.1068 
 
 Surface and Volume Properties
  Accessible surface: 684.895  Positive charged surface: 452.301  Negative charged surface: 232.594  Volume: 416.375
  Hydrophobic surface: 525.77  Hydrophilic surface: 159.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.