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ACROSORGANICS-ZINC02169495

 MMsINC code: MMs00013131
Type: Neutral
Formula: C8H5BrClNO4S
SMILES:   Brc1ccc2[nH]cc(OS(O)(=O)=O)c2c1Cl
InChI:   InChI=1/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.554 g/mol  logS: -3.68231  SlogP: 2.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611215  Sterimol/B1: 2.70944  Sterimol/B2: 3.09335  Sterimol/B3: 3.40171
  Sterimol/B4: 6.23261  Sterimol/L: 11.1635 
 
 Surface and Volume Properties
  Accessible surface: 411.443  Positive charged surface: 135.847  Negative charged surface: 272.026  Volume: 207.125
  Hydrophobic surface: 244.802  Hydrophilic surface: 166.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00013132
ACROSORGANICS-ZINC02169495