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ASINEX-ZINC04905011

 MMsINC code: MMs00400687
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C13H17NO5S/c1-4-8-7(2)20-12(11(8)13(18)19-3)14-9(15)5-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=41.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.68247  SlogP: 2.20879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438338  Sterimol/B1: 2.12412  Sterimol/B2: 4.37229  Sterimol/B3: 5.18532
  Sterimol/B4: 6.26167  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 537.039  Positive charged surface: 352.993  Negative charged surface: 184.046  Volume: 268.375
  Hydrophobic surface: 352.713  Hydrophilic surface: 184.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00400688
ASINEX-ZINC04905011