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IBS-ZINC00943119

 MMsINC code: MMs01758521
Type: Neutral
Formula: C17H14BrN3O4S2
SMILES:   Brc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H14BrN3O4S2/c18-14-3-1-2-4-15(14)25-11-16(22)20-12-5-7-13(8-6-12)27(23,24)21-17-19-9-10-26-17/h1-10H,11H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=81.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.352 g/mol  logS: -5.65529  SlogP: 3.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250228  Sterimol/B1: 3.32472  Sterimol/B2: 3.41739  Sterimol/B3: 3.82398
  Sterimol/B4: 6.70116  Sterimol/L: 19.5702 
 
 Surface and Volume Properties
  Accessible surface: 653.054  Positive charged surface: 313.853  Negative charged surface: 339.201  Volume: 353.625
  Hydrophobic surface: 494.488  Hydrophilic surface: 158.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.