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ASINEX-ZINC02552023

 MMsINC code: MMs00274691
Type: Neutral
Formula: C10H10O5S2
SMILES:   S(OC1C=CS(=O)(=O)C1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.317 g/mol  logS: -2.31271  SlogP: 0.7026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147447  Sterimol/B1: 3.09468  Sterimol/B2: 3.29397  Sterimol/B3: 3.70681
  Sterimol/B4: 5.97586  Sterimol/L: 12.3705 
 
 Surface and Volume Properties
  Accessible surface: 435.367  Positive charged surface: 173.143  Negative charged surface: 262.224  Volume: 212.875
  Hydrophobic surface: 275.555  Hydrophilic surface: 159.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.