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ASINEX-ZINC06679928

 MMsINC code: MMs00443868
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)NCc2ccccc2)cc1C(=O)N
InChI:   InChI=1/C13H14N2O3S2/c1-9-12(7-11(19-9)13(14)16)20(17,18)15-8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.36294  SlogP: 1.90032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13373  Sterimol/B1: 2.11514  Sterimol/B2: 4.1848  Sterimol/B3: 4.42665
  Sterimol/B4: 6.96383  Sterimol/L: 15.5176 
 
 Surface and Volume Properties
  Accessible surface: 515.652  Positive charged surface: 256.117  Negative charged surface: 259.535  Volume: 266
  Hydrophobic surface: 330.89  Hydrophilic surface: 184.762
 
 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.