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ASINEX-ZINC03865841

 MMsINC code: MMs00290797
Type: Neutral
Formula: C10H13NO4S2
SMILES:   S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccccc1
InChI:   InChI=1/C10H13NO4S2/c12-16(13)7-6-9(8-16)11-17(14,15)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -1.68464  SlogP: 0.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174773  Sterimol/B1: 2.5342  Sterimol/B2: 3.3875  Sterimol/B3: 3.76624
  Sterimol/B4: 6.19975  Sterimol/L: 12.856 
 
 Surface and Volume Properties
  Accessible surface: 447.491  Positive charged surface: 212.473  Negative charged surface: 235.018  Volume: 222.875
  Hydrophobic surface: 295.729  Hydrophilic surface: 151.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.