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ASINEX-ZINC00898170

 MMsINC code: MMs00211818
Type: Neutral
Formula: C14H13BrN2O5S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1
InChI:   InChI=1/C14H13BrN2O5S2/c1-10(18)16-23(19,20)14-8-4-12(5-9-14)17-24(21,22)13-6-2-11(15)3-7-13/h2-9,17H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=8.27572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.303 g/mol  logS: -4.56965  SlogP: 2.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102285  Sterimol/B1: 3.42949  Sterimol/B2: 4.26234  Sterimol/B3: 4.35123
  Sterimol/B4: 6.25313  Sterimol/L: 16.2074 
 
 Surface and Volume Properties
  Accessible surface: 578.879  Positive charged surface: 239.838  Negative charged surface: 339.041  Volume: 316.25
  Hydrophobic surface: 388.917  Hydrophilic surface: 189.962
 
 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.