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ASINEX-ZINC01140517

 MMsINC code: MMs00229345
Type: Neutral
Formula: C9H5ClF3N3O2S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2sc(nn2)C(F)(F)F)cc1
InChI:   InChI=1/C9H5ClF3N3O2S2/c10-5-1-3-6(4-2-5)20(17,18)16-8-15-14-7(19-8)9(11,12)13/h1-4H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.737 g/mol  logS: -4.60759  SlogP: 3.3226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107861  Sterimol/B1: 2.63648  Sterimol/B2: 4.37148  Sterimol/B3: 4.50587
  Sterimol/B4: 5.86305  Sterimol/L: 13.2214 
 
 Surface and Volume Properties
  Accessible surface: 473.499  Positive charged surface: 117.567  Negative charged surface: 355.932  Volume: 231.375
  Hydrophobic surface: 246.899  Hydrophilic surface: 226.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.