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ASINEX-ZINC06681102

 MMsINC code: MMs00444736
Type: Neutral
Formula: C18H16N2O4S2
SMILES:   s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C18H16N2O4S2/c1-20(13-7-3-2-4-8-13)26(23,24)14-11-17(25-12-14)18(22)19-15-9-5-6-10-16(15)21/h2-12,21H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -4.53701  SlogP: 3.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725062  Sterimol/B1: 3.19947  Sterimol/B2: 3.57746  Sterimol/B3: 5.04722
  Sterimol/B4: 7.55695  Sterimol/L: 16.2597 
 
 Surface and Volume Properties
  Accessible surface: 604.063  Positive charged surface: 303.122  Negative charged surface: 300.941  Volume: 332.5
  Hydrophobic surface: 465.811  Hydrophilic surface: 138.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.