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ASINEX-ZINC00822737

 MMsINC code: MMs00181651
Type: Neutral
Formula: C21H18Br2N2O3S
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNS(=O)(=O)c1ccccc1
InChI:   InChI=1/C21H18Br2N2O3S/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-16(26)12-24-29(27,28)17-4-2-1-3-5-17/h1-11,16,24,26H,12-13H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.26 g/mol  logS: -7.02603  SlogP: 4.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608002  Sterimol/B1: 3.30497  Sterimol/B2: 5.21049  Sterimol/B3: 6.09465
  Sterimol/B4: 6.76438  Sterimol/L: 17.9097 
 
 Surface and Volume Properties
  Accessible surface: 707.672  Positive charged surface: 262.359  Negative charged surface: 434.481  Volume: 409
  Hydrophobic surface: 600.335  Hydrophilic surface: 107.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.