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ENAMINE-ZINC03487017

 MMsINC code: MMs01468963
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)Nc1cc(F)ccc1)=O
InChI:   InChI=1/C23H21FN2O5S/c1-16-9-11-20(12-10-16)26(2)32(29,30)21-8-3-5-17(13-21)23(28)31-15-22(27)25-19-7-4-6-18(24)14-19/h3-14H,15H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.26936  SlogP: 3.75472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346436  Sterimol/B1: 1.969  Sterimol/B2: 3.4602  Sterimol/B3: 4.19462
  Sterimol/B4: 10.1927  Sterimol/L: 19.8424 
 
 Surface and Volume Properties
  Accessible surface: 741.771  Positive charged surface: 415.064  Negative charged surface: 326.707  Volume: 403.375
  Hydrophobic surface: 607.359  Hydrophilic surface: 134.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.