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ASINEX-ZINC00878941

 MMsINC code: MMs00204951
Type: Neutral
Formula: C14H19BrN2O4S
SMILES:   Brc1cc(N(S(=O)(=O)C)CC(=O)NCC2OCCC2)ccc1
InChI:   InChI=1/C14H19BrN2O4S/c1-22(19,20)17(12-5-2-4-11(15)8-12)10-14(18)16-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,16,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.286 g/mol  logS: -3.25642  SlogP: 1.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567513  Sterimol/B1: 2.22928  Sterimol/B2: 2.76796  Sterimol/B3: 4.11259
  Sterimol/B4: 9.30784  Sterimol/L: 15.6783 
 
 Surface and Volume Properties
  Accessible surface: 585.687  Positive charged surface: 325.484  Negative charged surface: 260.203  Volume: 310.375
  Hydrophobic surface: 484.811  Hydrophilic surface: 100.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.