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ASINEX-ZINC01328920

 MMsINC code: MMs00236445
Type: Neutral
Formula: C23H17F3N4O4S2
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1oc(nn1)-c1ccc(NS(=O)(=O)c2ccccc2
)cc1
InChI:   InChI=1/C23H17F3N4O4S2/c24-23(25,26)18-8-4-5-9-19(18)27-20(31)14-35-22-29-28-21(34-22)15-10-12-16(13-11-15)30-36(32,33)17-6-2-1-3-7-17/h1-13,30H,14H2,(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.539 g/mol  logS: -9.68987  SlogP: 5.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367911  Sterimol/B1: 2.54845  Sterimol/B2: 2.64517  Sterimol/B3: 5.34887
  Sterimol/B4: 7.1387  Sterimol/L: 23.1838 
 
 Surface and Volume Properties
  Accessible surface: 768.334  Positive charged surface: 337.54  Negative charged surface: 430.793  Volume: 428.875
  Hydrophobic surface: 456.411  Hydrophilic surface: 311.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.