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IBS-ZINC06758836

 MMsINC code: MMs01968957
Type: Neutral
Formula: C16H22N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCC(O)C
InChI:   InChI=1/C16H22N2O6S/c1-8(19)6-17-12(20)13(21)18-14-11(15(22)23-4)9-5-16(2,3)24-7-10(9)25-14/h8,19H,5-7H2,1-4H3,(H,17,20)(H,18,21)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=102.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -3.33836  SlogP: 1.08787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286264  Sterimol/B1: 3.29883  Sterimol/B2: 3.30796  Sterimol/B3: 4.41973
  Sterimol/B4: 6.70185  Sterimol/L: 19.1167 
 
 Surface and Volume Properties
  Accessible surface: 634.941  Positive charged surface: 435.909  Negative charged surface: 199.032  Volume: 330.5
  Hydrophobic surface: 388.596  Hydrophilic surface: 246.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.