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ASINEX-ZINC00313154

 MMsINC code: MMs00116511
Type: Neutral
Formula: C11H9NO3S2
SMILES:   s1ccc(\C=N\O)c1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H9NO3S2/c13-12-8-9-6-7-16-11(9)17(14,15)10-4-2-1-3-5-10/h1-8,13H/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -3.13577  SlogP: 2.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12153  Sterimol/B1: 3.60961  Sterimol/B2: 3.69887  Sterimol/B3: 5.15923
  Sterimol/B4: 5.31121  Sterimol/L: 12.6074 
 
 Surface and Volume Properties
  Accessible surface: 441.151  Positive charged surface: 207.405  Negative charged surface: 233.746  Volume: 220
  Hydrophobic surface: 317.448  Hydrophilic surface: 123.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.