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PUBCHEM-ZINC05495413

 MMsINC code: MMs03286333
Type: Neutral
Formula: C15H13BrN2O3S
SMILES:   Brc1ccc(cc1)\C=N\c1ccc(S(=O)(=O)NC(=O)C)cc1
InChI:   InChI=1/C15H13BrN2O3S/c1-11(19)18-22(20,21)15-8-6-14(7-9-15)17-10-12-2-4-13(16)5-3-12/h2-10H,1H3,(H,18,19)/b17-10+

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Potential Energy
Epot(MMFF94)=17.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.25 g/mol  logS: -4.83255  SlogP: 3.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753174  Sterimol/B1: 2.13706  Sterimol/B2: 2.82555  Sterimol/B3: 4.58266
  Sterimol/B4: 6.18829  Sterimol/L: 18.7927 
 
 Surface and Volume Properties
  Accessible surface: 578.095  Positive charged surface: 257.319  Negative charged surface: 320.776  Volume: 300.75
  Hydrophobic surface: 452.842  Hydrophilic surface: 125.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.