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ASINEX-ZINC00799496

 MMsINC code: MMs00169432
Type: Neutral
Formula: C17H16BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1
InChI:   InChI=1/C17H16BrN3O3S/c1-12-16(19-25(23,24)15-10-8-13(18)9-11-15)17(22)21(20(12)2)14-6-4-3-5-7-14/h3-11,19H,1-2H3

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Potential Energy
Epot(MMFF94)=118.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.303 g/mol  logS: -4.76968  SlogP: 2.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202818  Sterimol/B1: 2.18558  Sterimol/B2: 4.51106  Sterimol/B3: 4.98855
  Sterimol/B4: 9.71144  Sterimol/L: 13.1529 
 
 Surface and Volume Properties
  Accessible surface: 596.09  Positive charged surface: 285.187  Negative charged surface: 310.903  Volume: 337.375
  Hydrophobic surface: 510.764  Hydrophilic surface: 85.326
 
 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.