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ASINEX-ZINC00778238

 MMsINC code: MMs00157924
Type: Ionized
Formula: C16H11BrN3O3S-
SMILES:   Brc1cc(ccc1)\C=C(\C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)/C#N
InChI:   InChI=1/C16H12BrN3O3S/c17-13-3-1-2-11(9-13)8-12(10-18)16(21)20-14-4-6-15(7-5-14)24(19,22)23/h1-9H,(H3,19,20,21,22,23)/p-1/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.252 g/mol  logS: -5.58904  SlogP: 2.96638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364134  Sterimol/B1: 2.28267  Sterimol/B2: 2.76399  Sterimol/B3: 5.1295
  Sterimol/B4: 5.20899  Sterimol/L: 18.5937 
 
 Surface and Volume Properties
  Accessible surface: 601.088  Positive charged surface: 219.025  Negative charged surface: 382.064  Volume: 316.625
  Hydrophobic surface: 399.359  Hydrophilic surface: 201.729
 
 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:


MMs00157923
ASINEX-ZINC00778238