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ASINEX-ZINC06681266

 MMsINC code: MMs00444807
Type: Neutral
Formula: C15H12FN3O3S3
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1C(=O)Nc1sccn1
InChI:   InChI=1/C15H12FN3O3S3/c1-19(11-4-2-10(16)3-5-11)25(21,22)12-8-13(24-9-12)14(20)18-15-17-6-7-23-15/h2-9H,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.66531  SlogP: 3.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465551  Sterimol/B1: 2.33404  Sterimol/B2: 3.51596  Sterimol/B3: 5.05356
  Sterimol/B4: 7.82467  Sterimol/L: 16.3741 
 
 Surface and Volume Properties
  Accessible surface: 577.244  Positive charged surface: 265.712  Negative charged surface: 311.532  Volume: 314.875
  Hydrophobic surface: 449.381  Hydrophilic surface: 127.863
 
 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.