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ASINEX-ZINC04428086

 MMsINC code: MMs00335373
Type: Neutral
Formula: C9H9BrO5S
SMILES:   Brc1oc(cc1)C(OC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C9H9BrO5S/c10-8-2-1-7(15-8)9(11)14-6-3-4-16(12,13)5-6/h1-2,6H,3-5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.136 g/mol  logS: -3.38161  SlogP: 1.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811438  Sterimol/B1: 2.5023  Sterimol/B2: 2.78767  Sterimol/B3: 4.2018
  Sterimol/B4: 5.5254  Sterimol/L: 13.6258 
 
 Surface and Volume Properties
  Accessible surface: 458.21  Positive charged surface: 184.881  Negative charged surface: 273.328  Volume: 215.125
  Hydrophobic surface: 335.363  Hydrophilic surface: 122.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.