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IBS-ZINC00646702

 MMsINC code: MMs01756453
Type: Neutral
Formula: C15H16BrN3O3S
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChI:   InChI=1/C15H16BrN3O3S/c1-10(2)19-23(21,22)14-5-3-13(4-6-14)18-15(20)11-7-12(16)9-17-8-11/h3-10,19H,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=51.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.281 g/mol  logS: -3.67952  SlogP: 2.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460151  Sterimol/B1: 2.86104  Sterimol/B2: 2.96445  Sterimol/B3: 4.3876
  Sterimol/B4: 5.84767  Sterimol/L: 18.6509 
 
 Surface and Volume Properties
  Accessible surface: 584.612  Positive charged surface: 301.132  Negative charged surface: 283.479  Volume: 316.875
  Hydrophobic surface: 413.648  Hydrophilic surface: 170.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.