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ASINEX-ZINC00836005

 MMsINC code: MMs00186669
Type: Neutral
Formula: C22H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C22H17N3O3S2/c26-21(18-8-6-17(7-9-18)16-4-2-1-3-5-16)24-19-10-12-20(13-11-19)30(27,28)25-22-23-14-15-29-22/h1-15H,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -6.91446  SlogP: 4.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170673  Sterimol/B1: 3.22949  Sterimol/B2: 3.84778  Sterimol/B3: 4.51453
  Sterimol/B4: 5.80728  Sterimol/L: 20.9955 
 
 Surface and Volume Properties
  Accessible surface: 682.689  Positive charged surface: 326.711  Negative charged surface: 344.907  Volume: 379.5
  Hydrophobic surface: 532.625  Hydrophilic surface: 150.064
 
 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.