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IBS-ZINC06758951

 MMsINC code: MMs01969046
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCC(C)C
InChI:   InChI=1/C16H22N2O5S/c1-8(2)6-17-12(19)13(20)18-14-11(15(21)22)9-5-16(3,4)23-7-10(9)24-14/h8H,5-7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=85.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.53211  SlogP: 2.27467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277781  Sterimol/B1: 2.66813  Sterimol/B2: 2.80279  Sterimol/B3: 4.02593
  Sterimol/B4: 7.23465  Sterimol/L: 19.1206 
 
 Surface and Volume Properties
  Accessible surface: 611.769  Positive charged surface: 392.084  Negative charged surface: 219.684  Volume: 321.75
  Hydrophobic surface: 342.176  Hydrophilic surface: 269.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01969047
IBS-ZINC06758951