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ENAMINE-ZINC03228299

 MMsINC code: MMs01317563
Type: Neutral
Formula: C21H23FN2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C21H23FN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.486 g/mol  logS: -4.25748  SlogP: 1.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022905  Sterimol/B1: 2.99711  Sterimol/B2: 3.27175  Sterimol/B3: 4.16619
  Sterimol/B4: 6.87917  Sterimol/L: 24.2963 
 
 Surface and Volume Properties
  Accessible surface: 750.628  Positive charged surface: 498.875  Negative charged surface: 251.752  Volume: 403.5
  Hydrophobic surface: 575.063  Hydrophilic surface: 175.565
 
 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.