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ASINEX-ZINC00643906

 MMsINC code: MMs00144784
Type: Neutral
Formula: C24H24Br2N2O3S
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)CC
InChI:   InChI=1/C24H24Br2N2O3S/c1-3-27(32(30,31)20-8-4-16(2)5-9-20)14-19(29)15-28-23-10-6-17(25)12-21(23)22-13-18(26)7-11-24(22)28/h4-13,19,29H,3,14-15H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.341 g/mol  logS: -7.90274  SlogP: 5.96602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518984  Sterimol/B1: 3.16176  Sterimol/B2: 3.97507  Sterimol/B3: 4.33513
  Sterimol/B4: 9.71038  Sterimol/L: 19.503 
 
 Surface and Volume Properties
  Accessible surface: 758.232  Positive charged surface: 322.375  Negative charged surface: 424.598  Volume: 458.75
  Hydrophobic surface: 676.497  Hydrophilic surface: 81.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.