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PUBCHEM-ZINC02938702

 MMsINC code: MMs02962926
Type: Neutral
Formula: C20H25FN2O4S
SMILES:   S(=O)(=O)(NC(CC(=O)NC(CC)C)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN2O4S/c1-4-14(2)22-20(24)13-19(15-5-9-17(27-3)10-6-15)23-28(25,26)18-11-7-16(21)8-12-18/h5-12,14,19,23H,4,13H2,1-3H3,(H,22,24)/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -4.2468  SlogP: 3.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139471  Sterimol/B1: 2.34388  Sterimol/B2: 2.551  Sterimol/B3: 6.06646
  Sterimol/B4: 8.76212  Sterimol/L: 16.6393 
 
 Surface and Volume Properties
  Accessible surface: 654.057  Positive charged surface: 410.527  Negative charged surface: 243.53  Volume: 375.5
  Hydrophobic surface: 521.336  Hydrophilic surface: 132.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.