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ASINEX-ZINC06681559

 MMsINC code: MMs00445023
Type: Neutral
Formula: C12H11FN2O3S2
SMILES:   s1cc(S(=O)(=O)Nc2cc(F)ccc2)cc1C(=O)NC
InChI:   InChI=1/C12H11FN2O3S2/c1-14-12(16)11-6-10(7-19-11)20(17,18)15-9-4-2-3-8(13)5-9/h2-7,15H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -3.2945  SlogP: 2.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127592  Sterimol/B1: 3.70201  Sterimol/B2: 3.90924  Sterimol/B3: 4.06126
  Sterimol/B4: 6.6533  Sterimol/L: 12.9332 
 
 Surface and Volume Properties
  Accessible surface: 500.062  Positive charged surface: 256.314  Negative charged surface: 243.748  Volume: 254
  Hydrophobic surface: 361.165  Hydrophilic surface: 138.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.