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ENAMINE-ZINC03252545

 MMsINC code: MMs01331527
Type: Neutral
Formula: C13H9BrClNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(O)=O)cc1
InChI:   InChI=1/C13H9BrClNO4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-7-8(13(17)18)1-6-11(12)15/h1-7,16H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.641 g/mol  logS: -4.8408  SlogP: 3.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268483  Sterimol/B1: 2.96537  Sterimol/B2: 4.98759  Sterimol/B3: 5.5271
  Sterimol/B4: 6.1294  Sterimol/L: 12.1066 
 
 Surface and Volume Properties
  Accessible surface: 514.822  Positive charged surface: 188.974  Negative charged surface: 325.848  Volume: 276.5
  Hydrophobic surface: 345.734  Hydrophilic surface: 169.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01331528
ENAMINE-ZINC03252545