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ASINEX-ZINC00819034

 MMsINC code: MMs00180212
Type: Neutral
Formula: C15H18BrNO4S
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)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.282 g/mol  logS: -4.59115  SlogP: 3.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266905  Sterimol/B1: 3.07263  Sterimol/B2: 3.23009  Sterimol/B3: 4.65693
  Sterimol/B4: 8.62414  Sterimol/L: 13.8733 
 
 Surface and Volume Properties
  Accessible surface: 550.624  Positive charged surface: 288.237  Negative charged surface: 262.387  Volume: 313.25
  Hydrophobic surface: 380.39  Hydrophilic surface: 170.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00180213
ASINEX-ZINC00819034