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PUBCHEM-ZINC03991718

 MMsINC code: MMs03086376
Type: Ionized
Formula: C16H12BrN6O3S-
SMILES:   Brc1cc(ccc1OS(=O)([O-])=[NH])CN(n1cnnc1)c1ccc(cc1)C#N
InChI:   InChI=1/C16H12BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H-,19,24,25)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.281 g/mol  logS: -5.06712  SlogP: 2.55508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182036  Sterimol/B1: 3.34477  Sterimol/B2: 4.26653  Sterimol/B3: 4.72729
  Sterimol/B4: 8.33742  Sterimol/L: 14.8451 
 
 Surface and Volume Properties
  Accessible surface: 611.439  Positive charged surface: 247.079  Negative charged surface: 364.36  Volume: 346.25
  Hydrophobic surface: 364.292  Hydrophilic surface: 247.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03086375
PUBCHEM-ZINC03991718