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CHEMDIV-ZINC04907483

 MMsINC code: MMs00963389
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1F)C)c1ccccc1
InChI:   InChI=1/C21H21FN2O4S/c1-14-18(29(26,27)15-10-6-5-7-11-15)19(24(23-14)21(2,3)4)28-20(25)16-12-8-9-13-17(16)22/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -5.6948  SlogP: 4.44912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2226  Sterimol/B1: 2.78483  Sterimol/B2: 4.14656  Sterimol/B3: 5.9996
  Sterimol/B4: 7.49967  Sterimol/L: 14.6228 
 
 Surface and Volume Properties
  Accessible surface: 633.688  Positive charged surface: 328.09  Negative charged surface: 305.599  Volume: 372.5
  Hydrophobic surface: 523.753  Hydrophilic surface: 109.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.