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ASINEX-ZINC00869419

 MMsINC code: MMs00200997
Type: Neutral
Formula: C14H19BrN2O4S
SMILES:   Brc1ccccc1N(S(=O)(=O)C)CC(=O)NCC1OCCC1
InChI:   InChI=1/C14H19BrN2O4S/c1-22(19,20)17(13-7-3-2-6-12(13)15)10-14(18)16-9-11-5-4-8-21-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2605 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: 0.0653674  Sterimol/B1: 2.4067  Sterimol/B2: 3.66867  Sterimol/B3: 4.33376
  Sterimol/B4: 8.20864  Sterimol/L: 15.5056 
 
 Surface and Volume Properties
  Accessible surface: 570.743  Positive charged surface: 337.676  Negative charged surface: 233.067  Volume: 309.5
  Hydrophobic surface: 470.155  Hydrophilic surface: 100.588
 
 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.