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PUBCHEM-ZINC02843125

 MMsINC code: MMs02935840
Type: Ionized
Formula: C19H12BrN2O5S2-
SMILES:   Brc1ccc(S(=O)(=O)\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)
\C#N)cc1
InChI:   InChI=1/C19H12BrN2O5S2/c20-14-3-8-16(9-4-14)28(23,24)18(12-21)11-15-5-10-19(27-15)13-1-6-17(7-2-13)29(22,25)26/h1-11H,(H-,22,25,26)/q-1/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.35 g/mol  logS: -7.73035  SlogP: 4.01908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073449  Sterimol/B1: 4.00427  Sterimol/B2: 5.18962  Sterimol/B3: 5.29304
  Sterimol/B4: 6.22555  Sterimol/L: 17.9479 
 
 Surface and Volume Properties
  Accessible surface: 669.52  Positive charged surface: 227.482  Negative charged surface: 442.037  Volume: 374.125
  Hydrophobic surface: 459.444  Hydrophilic surface: 210.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02935839
PUBCHEM-ZINC02843125