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IBS-ZINC02272427

 MMsINC code: MMs01820624
Type: Neutral
Formula: C18H26N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C18H26N2O5S/c1-4-24-17(22)15-12-9-18(2,3)25-11-13(12)26-16(15)19-14(21)10-20-5-7-23-8-6-20/h4-11H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=127.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.5577  SlogP: 2.31317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583995  Sterimol/B1: 2.43324  Sterimol/B2: 2.53783  Sterimol/B3: 4.96645
  Sterimol/B4: 10.1638  Sterimol/L: 17.7058 
 
 Surface and Volume Properties
  Accessible surface: 654.158  Positive charged surface: 490.45  Negative charged surface: 163.709  Volume: 353.75
  Hydrophobic surface: 498.5  Hydrophilic surface: 155.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01820625
IBS-ZINC02272427