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ENAMINE-ZINC03182128

 MMsINC code: MMs01298007
Type: Ionized
Formula: C16H13BrN3O3S-
SMILES:   Brc1cc\2c(N=C(O)/C/2=N/CCc2ccc(S(=O)([O-])=[NH])cc2)cc1
InChI:   InChI=1/C16H13BrN3O3S/c17-11-3-6-14-13(9-11)15(16(21)20-14)19-8-7-10-1-4-12(5-2-10)24(18,22)23/h1-6,9H,7-8H2,(H2-,18,19,20,21,22,23)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.268 g/mol  logS: -5.22429  SlogP: 3.05407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493836  Sterimol/B1: 2.43509  Sterimol/B2: 4.49791  Sterimol/B3: 4.8551
  Sterimol/B4: 7.06359  Sterimol/L: 17.4607 
 
 Surface and Volume Properties
  Accessible surface: 604.545  Positive charged surface: 257.873  Negative charged surface: 346.671  Volume: 318.5
  Hydrophobic surface: 400.459  Hydrophilic surface: 204.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01298006
ENAMINE-ZINC03182128