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IBS-ZINC06670192

 MMsINC code: MMs01965587
Type: Neutral
Formula: C16H22N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCCCOC
InChI:   InChI=1/C16H22N2O6S/c1-16(2)7-9-10(8-24-16)25-14(11(9)15(21)22)18-13(20)12(19)17-5-4-6-23-3/h4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=87.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -3.14577  SlogP: 1.65517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198177  Sterimol/B1: 2.64153  Sterimol/B2: 3.8781  Sterimol/B3: 4.33849
  Sterimol/B4: 5.49454  Sterimol/L: 21.3889 
 
 Surface and Volume Properties
  Accessible surface: 642.945  Positive charged surface: 447.28  Negative charged surface: 195.664  Volume: 329.5
  Hydrophobic surface: 396.312  Hydrophilic surface: 246.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01965588
IBS-ZINC06670192