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PUBCHEM-ZINC01079140

 MMsINC code: MMs02765684
Type: Neutral
Formula: C14H12BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)n2nnc3c2cccc3)cc1OCC
InChI:   InChI=1/C14H12BrN3O3S/c1-2-21-14-9-10(7-8-11(14)15)22(19,20)18-13-6-4-3-5-12(13)16-17-18/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.238 g/mol  logS: -4.5656  SlogP: 2.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903997  Sterimol/B1: 3.11594  Sterimol/B2: 3.53535  Sterimol/B3: 4.9991
  Sterimol/B4: 6.65774  Sterimol/L: 15.2941 
 
 Surface and Volume Properties
  Accessible surface: 545.394  Positive charged surface: 227.036  Negative charged surface: 318.358  Volume: 290.25
  Hydrophobic surface: 406.038  Hydrophilic surface: 139.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.