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MAYBRIDGE-ZINC01026245

 MMsINC code: MMs02148469
Type: Neutral
Formula: C17H21NO5S2
SMILES:   s1c(C(OC)=O)c(NS(=O)(=O)c2ccc(OC)cc2)cc1C(C)(C)C
InChI:   InChI=1/C17H21NO5S2/c1-17(2,3)14-10-13(15(24-14)16(19)23-5)18-25(20,21)12-8-6-11(22-4)7-9-12/h6-10,18H,1-5H3

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Potential Energy
Epot(MMFF94)=63.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.489 g/mol  logS: -4.2042  SlogP: 3.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296815  Sterimol/B1: 3.41214  Sterimol/B2: 4.52716  Sterimol/B3: 5.22133
  Sterimol/B4: 9.06903  Sterimol/L: 12.8928 
 
 Surface and Volume Properties
  Accessible surface: 603.27  Positive charged surface: 379.374  Negative charged surface: 223.896  Volume: 340.125
  Hydrophobic surface: 438.815  Hydrophilic surface: 164.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.