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ASINEX-ZINC00819032

 MMsINC code: MMs00180209
Type: Ionized
Formula: C15H17BrNO4S-
SMILES:   Brc1ccc(cc1)C1SCC(N1C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C15H18BrNO4S/c1-15(2,3)21-14(20)17-11(13(18)19)8-22-12(17)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)/p-1/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=37.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.274 g/mol  logS: -4.8516  SlogP: 2.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217923  Sterimol/B1: 3.15665  Sterimol/B2: 3.23012  Sterimol/B3: 4.66959
  Sterimol/B4: 7.95012  Sterimol/L: 13.9484 
 
 Surface and Volume Properties
  Accessible surface: 555.566  Positive charged surface: 273.587  Negative charged surface: 281.98  Volume: 315.875
  Hydrophobic surface: 396.36  Hydrophilic surface: 159.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00180208
ASINEX-ZINC00819032