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PUBCHEM-ZINC04908313

 MMsINC code: MMs03182806
Type: Neutral
Formula: C20H25FN2O4S
SMILES:   S(Oc1ccc(cc1)CN(C(CC)C)C(=O)N(C)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN2O4S/c1-5-15(2)23(20(24)22(3)4)14-16-6-10-18(11-7-16)27-28(25,26)19-12-8-17(21)9-13-19/h6-13,15H,5,14H2,1-4H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -4.40875  SlogP: 4.1419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104345  Sterimol/B1: 2.37609  Sterimol/B2: 3.12879  Sterimol/B3: 4.82531
  Sterimol/B4: 7.88859  Sterimol/L: 15.2016 
 
 Surface and Volume Properties
  Accessible surface: 614.566  Positive charged surface: 364.124  Negative charged surface: 250.442  Volume: 367.125
  Hydrophobic surface: 469.882  Hydrophilic surface: 144.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.