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PUBCHEM-ZINC05936588

 MMsINC code: MMs03453018
Type: Neutral
Formula: C10H14BrN3O2S
SMILES:   Brc1ccc(nc1)NS(=O)(=O)N1CCCCC1
InChI:   InChI=1/C10H14BrN3O2S/c11-9-4-5-10(12-8-9)13-17(15,16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.211 g/mol  logS: -1.89339  SlogP: 1.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110838  Sterimol/B1: 2.56028  Sterimol/B2: 4.52404  Sterimol/B3: 4.87085
  Sterimol/B4: 4.90138  Sterimol/L: 12.9566 
 
 Surface and Volume Properties
  Accessible surface: 464.891  Positive charged surface: 257.056  Negative charged surface: 207.835  Volume: 244.5
  Hydrophobic surface: 377.573  Hydrophilic surface: 87.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.