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ENAMINE-ZINC03249058

 MMsINC code: MMs01329534
Type: Neutral
Formula: C21H21FN2O8S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)c(F
)cc1
InChI:   InChI=1/C21H21FN2O8S/c1-30-20(26)13-9-14(21(27)31-2)11-15(10-13)23-19(25)17-12-16(3-4-18(17)22)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.469 g/mol  logS: -4.61835  SlogP: 1.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898214  Sterimol/B1: 2.42877  Sterimol/B2: 2.56831  Sterimol/B3: 6.1816
  Sterimol/B4: 9.24316  Sterimol/L: 18.7775 
 
 Surface and Volume Properties
  Accessible surface: 733.314  Positive charged surface: 496.886  Negative charged surface: 236.428  Volume: 401.875
  Hydrophobic surface: 551.82  Hydrophilic surface: 181.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.