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ASINEX-ZINC06680535

 MMsINC code: MMs00444327
Type: Neutral
Formula: C15H15FN2O3S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C15H15FN2O3S2/c16-11-3-5-12(6-4-11)17-15(19)14-9-13(10-22-14)23(20,21)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -3.92246  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784804  Sterimol/B1: 3.496  Sterimol/B2: 4.30944  Sterimol/B3: 4.6269
  Sterimol/B4: 4.84446  Sterimol/L: 17.402 
 
 Surface and Volume Properties
  Accessible surface: 558.496  Positive charged surface: 289.542  Negative charged surface: 268.955  Volume: 299
  Hydrophobic surface: 459.915  Hydrophilic surface: 98.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.