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ASINEX-ZINC06681358

 MMsINC code: MMs00444858
Type: Neutral
Formula: C18H17N3O4S2
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)Nc1cccnc1
InChI:   InChI=1/C18H17N3O4S2/c1-21(14-5-7-15(25-2)8-6-14)27(23,24)16-10-17(26-12-16)18(22)20-13-4-3-9-19-11-13/h3-12H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -3.6912  SlogP: 3.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596611  Sterimol/B1: 2.79727  Sterimol/B2: 3.28005  Sterimol/B3: 5.0014
  Sterimol/B4: 9.75154  Sterimol/L: 16.3417 
 
 Surface and Volume Properties
  Accessible surface: 627.198  Positive charged surface: 378.361  Negative charged surface: 248.836  Volume: 348.75
  Hydrophobic surface: 504.635  Hydrophilic surface: 122.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.