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ASINEX-ZINC00551048

 MMsINC code: MMs00139082
Type: Neutral
Formula: C14H19NO5S
SMILES:   s1c(NC(=O)CCC(OC)=O)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C14H19NO5S/c1-4-9-8-10(14(18)20-5-2)13(21-9)15-11(16)6-7-12(17)19-3/h8H,4-7H2,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=33.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.94809  SlogP: 2.37887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220805  Sterimol/B1: 2.06205  Sterimol/B2: 2.37791  Sterimol/B3: 3.44571
  Sterimol/B4: 10.2242  Sterimol/L: 17.3232 
 
 Surface and Volume Properties
  Accessible surface: 592.594  Positive charged surface: 427.192  Negative charged surface: 165.402  Volume: 287.5
  Hydrophobic surface: 438.196  Hydrophilic surface: 154.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.