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ENAMINE-ZINC03437133

 MMsINC code: MMs01441366
Type: Neutral
Formula: C21H23FN2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1F)C)=O
InChI:   InChI=1/C21H23FN2O5S/c1-15(20(25)23-19-8-4-3-7-18(19)22)29-21(26)16-9-11-17(12-10-16)30(27,28)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.488 g/mol  logS: -5.05294  SlogP: 3.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326479  Sterimol/B1: 2.37936  Sterimol/B2: 3.74955  Sterimol/B3: 4.12014
  Sterimol/B4: 8.30923  Sterimol/L: 20.626 
 
 Surface and Volume Properties
  Accessible surface: 702.818  Positive charged surface: 408.577  Negative charged surface: 294.241  Volume: 386.125
  Hydrophobic surface: 561.79  Hydrophilic surface: 141.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.