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NIH-ZINC06191413

 MMsINC code: MMs02537086
Type: Neutral
Formula: C16H16BrNO6S
SMILES:   Brc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C16H16BrNO6S/c17-11-5-7-13(8-6-11)24-10-12(19)9-18-25(22,23)15-4-2-1-3-14(15)16(20)21/h1-8,12,18-19H,9-10H2,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.275 g/mol  logS: -3.92483  SlogP: 1.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832561  Sterimol/B1: 2.81106  Sterimol/B2: 2.96092  Sterimol/B3: 5.87123
  Sterimol/B4: 6.34444  Sterimol/L: 17.343 
 
 Surface and Volume Properties
  Accessible surface: 615.01  Positive charged surface: 291.036  Negative charged surface: 323.973  Volume: 328.75
  Hydrophobic surface: 432.383  Hydrophilic surface: 182.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02537087
NIH-ZINC06191413