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ENAMINE-ZINC02005602

 MMsINC code: MMs01247511
Type: Ionized
Formula: C13H9BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C13H10BrNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=14.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.188 g/mol  logS: -4.36696  SlogP: 1.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461324  Sterimol/B1: 3.75916  Sterimol/B2: 4.25727  Sterimol/B3: 5.23531
  Sterimol/B4: 6.60346  Sterimol/L: 11.3779 
 
 Surface and Volume Properties
  Accessible surface: 472.503  Positive charged surface: 161.565  Negative charged surface: 310.938  Volume: 263.75
  Hydrophobic surface: 332.972  Hydrophilic surface: 139.531
 
 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:


MMs01247510
ENAMINE-ZINC02005602