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ASINEX-ZINC00732522

 MMsINC code: MMs00156368
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C16H13N3O3S2/c20-15(12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)24(21,22)19-16-17-10-11-23-16/h1-11H,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -4.48808  SlogP: 3.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350883  Sterimol/B1: 3.08555  Sterimol/B2: 3.95673  Sterimol/B3: 4.19126
  Sterimol/B4: 6.01691  Sterimol/L: 17.0753 
 
 Surface and Volume Properties
  Accessible surface: 561.032  Positive charged surface: 287.353  Negative charged surface: 273.679  Volume: 303.125
  Hydrophobic surface: 412.136  Hydrophilic surface: 148.896
 
 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.