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ENAMINE-ZINC03192444

 MMsINC code: MMs01301736
Type: Neutral
Formula: C11H8BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-3-1-7(2-4-8)11(14)15/h1-6,13H,(H,14,15)

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Potential Energy
Epot(MMFF94)=42.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.224 g/mol  logS: -4.38278  SlogP: 3.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203331  Sterimol/B1: 2.4949  Sterimol/B2: 4.35491  Sterimol/B3: 5.19968
  Sterimol/B4: 5.66994  Sterimol/L: 13.2916 
 
 Surface and Volume Properties
  Accessible surface: 494.191  Positive charged surface: 178.509  Negative charged surface: 315.683  Volume: 253.125
  Hydrophobic surface: 314.649  Hydrophilic surface: 179.542
 
 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


MMs01301737
ENAMINE-ZINC03192444