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ASINEX-ZINC04986082

 MMsINC code: MMs00422984
Type: Neutral
Formula: C15H15NO3S2
SMILES:   S1c2c(N(S(=O)(=O)C)C1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C15H15NO3S2/c1-19-12-9-7-11(8-10-12)15-16(21(2,17)18)13-5-3-4-6-14(13)20-15/h3-10,15H,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.16769  SlogP: 3.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16175  Sterimol/B1: 2.91096  Sterimol/B2: 3.34224  Sterimol/B3: 5.63852
  Sterimol/B4: 6.53467  Sterimol/L: 14.198 
 
 Surface and Volume Properties
  Accessible surface: 511.477  Positive charged surface: 290.167  Negative charged surface: 221.31  Volume: 282.25
  Hydrophobic surface: 416.193  Hydrophilic surface: 95.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.