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ENAMINE-ZINC03884732

 MMsINC code: MMs01526795
Type: Ionized
Formula: C11H7BrNO4S2-
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-4-2-1-3-7(8)11(14)15/h1-6,13H,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=6.05604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.216 g/mol  logS: -4.64323  SlogP: 1.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385264  Sterimol/B1: 3.77988  Sterimol/B2: 4.22419  Sterimol/B3: 5.16627
  Sterimol/B4: 6.17203  Sterimol/L: 10.5792 
 
 Surface and Volume Properties
  Accessible surface: 463.983  Positive charged surface: 138.008  Negative charged surface: 325.975  Volume: 251.625
  Hydrophobic surface: 325.074  Hydrophilic surface: 138.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01526794
ENAMINE-ZINC03884732