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ASINEX-ZINC04162038

 MMsINC code: MMs00313159
Type: Neutral
Formula: C20H21FN2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)C)CCCO)c1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O4S/c1-14-3-8-19-15(11-14)12-16(20(25)22-19)13-23(9-2-10-24)28(26,27)18-6-4-17(21)5-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.462 g/mol  logS: -4.70081  SlogP: 2.54292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128424  Sterimol/B1: 4.00619  Sterimol/B2: 4.36213  Sterimol/B3: 4.60568
  Sterimol/B4: 5.70565  Sterimol/L: 16.81 
 
 Surface and Volume Properties
  Accessible surface: 595.693  Positive charged surface: 340.098  Negative charged surface: 255.595  Volume: 358.625
  Hydrophobic surface: 432.231  Hydrophilic surface: 163.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.