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ASINEX-ZINC00922330

 MMsINC code: MMs00221826
Type: Neutral
Formula: C20H19FN4O5S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN4O5S2/c21-15-3-1-14(2-4-15)19-23-24-20(30-19)31-13-18(26)22-16-5-7-17(8-6-16)32(27,28)25-9-11-29-12-10-25/h1-8H,9-13H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.525 g/mol  logS: -7.4715  SlogP: 2.6274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160918  Sterimol/B1: 2.70353  Sterimol/B2: 3.28632  Sterimol/B3: 4.75759
  Sterimol/B4: 4.77308  Sterimol/L: 24.8549 
 
 Surface and Volume Properties
  Accessible surface: 729.203  Positive charged surface: 410.652  Negative charged surface: 318.551  Volume: 398
  Hydrophobic surface: 515.713  Hydrophilic surface: 213.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.