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ASINEX-ZINC00898118

 MMsINC code: MMs00211797
Type: Ionized
Formula: C13H12BrN2O4S2-
SMILES:   Brc1ccc(S(=O)(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C13H12BrN2O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9H2,(H-,15,17,18)/q-1

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Potential Energy
Epot(MMFF94)=16.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.285 g/mol  logS: -4.33215  SlogP: 2.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821265  Sterimol/B1: 3.57121  Sterimol/B2: 3.97968  Sterimol/B3: 4.29734
  Sterimol/B4: 5.80324  Sterimol/L: 16.5784 
 
 Surface and Volume Properties
  Accessible surface: 571.293  Positive charged surface: 198.888  Negative charged surface: 372.406  Volume: 296.25
  Hydrophobic surface: 378.95  Hydrophilic surface: 192.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00211796
ASINEX-ZINC00898118