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ENAMINE-ZINC03517924

 MMsINC code: MMs01487230
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)C(NC(=O)c1ccccc1OCC)C(C)C
InChI:   InChI=1/C21H22FN3O3S/c1-4-28-16-8-6-5-7-14(16)19(26)24-18(12(2)3)20(27)25-21-23-15-10-9-13(22)11-17(15)29-21/h5-12,18H,4H2,1-3H3,(H,24,26)(H,23,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.21761  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063461  Sterimol/B1: 2.36573  Sterimol/B2: 2.65052  Sterimol/B3: 6.66213
  Sterimol/B4: 7.63329  Sterimol/L: 19.9389 
 
 Surface and Volume Properties
  Accessible surface: 680.635  Positive charged surface: 399.39  Negative charged surface: 281.245  Volume: 374.875
  Hydrophobic surface: 537.988  Hydrophilic surface: 142.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.