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ASINEX-ZINC00892669

 MMsINC code: MMs00210323
Type: Neutral
Formula: C14H12N2O4S3
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H12N2O4S3/c1-22(17,18)11-7-8-12-13(9-11)21-14(15-12)16-23(19,20)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.458 g/mol  logS: -4.47426  SlogP: 2.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667585  Sterimol/B1: 3.67922  Sterimol/B2: 4.31472  Sterimol/B3: 4.51686
  Sterimol/B4: 4.79893  Sterimol/L: 15.9265 
 
 Surface and Volume Properties
  Accessible surface: 541.9  Positive charged surface: 231.212  Negative charged surface: 310.688  Volume: 291.25
  Hydrophobic surface: 372.82  Hydrophilic surface: 169.08
 
 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.