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ENAMINE-ZINC05754059

 MMsINC code: MMs01637642
Type: Ionized
Formula: C13H11BrN3O2S-
SMILES:   Brc1ccccc1\C=N\Nc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H11BrN3O2S/c14-13-4-2-1-3-10(13)9-16-17-11-5-7-12(8-6-11)20(15,18)19/h1-9,17H,(H-,15,18,19)/q-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.22 g/mol  logS: -4.3483  SlogP: 2.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151137  Sterimol/B1: 2.71594  Sterimol/B2: 3.42839  Sterimol/B3: 3.71488
  Sterimol/B4: 5.02913  Sterimol/L: 16.8376 
 
 Surface and Volume Properties
  Accessible surface: 524.198  Positive charged surface: 216.956  Negative charged surface: 307.242  Volume: 273.125
  Hydrophobic surface: 384.195  Hydrophilic surface: 140.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01637641
ENAMINE-ZINC05754059