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ASINEX-ZINC02755917

 MMsINC code: MMs00277586
Type: Neutral
Formula: C17H18BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C17H18BrNO4S/c1-4-22-17(21)15-10(2)11(3)24-16(15)19-14(20)9-23-13-7-5-12(18)6-8-13/h5-8H,4,9H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=88.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.304 g/mol  logS: -5.66989  SlogP: 4.32164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256022  Sterimol/B1: 2.09688  Sterimol/B2: 2.5158  Sterimol/B3: 4.67273
  Sterimol/B4: 10.3501  Sterimol/L: 18.3138 
 
 Surface and Volume Properties
  Accessible surface: 652.619  Positive charged surface: 332.415  Negative charged surface: 320.204  Volume: 341.875
  Hydrophobic surface: 552.364  Hydrophilic surface: 100.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.