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IBS-ZINC06662224

 MMsINC code: MMs01962574
Type: Neutral
Formula: C18H26N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCCC(C)C
InChI:   InChI=1/C18H26N2O5S/c1-10(2)6-7-19-14(21)15(22)20-16-13(17(23)24-5)11-8-18(3,4)25-9-12(11)26-16/h10H,6-9H2,1-5H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=98.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -4.77311  SlogP: 2.75317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272881  Sterimol/B1: 2.5507  Sterimol/B2: 3.55322  Sterimol/B3: 4.14142
  Sterimol/B4: 7.5972  Sterimol/L: 20.4036 
 
 Surface and Volume Properties
  Accessible surface: 668.336  Positive charged surface: 461.848  Negative charged surface: 206.488  Volume: 357.875
  Hydrophobic surface: 446.298  Hydrophilic surface: 222.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.