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ASINEX-ZINC00203947

 MMsINC code: MMs00091805
Type: Neutral
Formula: C16H22N2O4S
SMILES:   s1c(C(=O)NC2CCCC2)c(C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C16H22N2O4S/c1-4-22-16(21)12-9(2)13(23-15(12)17-10(3)19)14(20)18-11-7-5-6-8-11/h11H,4-8H2,1-3H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=58.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -3.68372  SlogP: 2.86402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625412  Sterimol/B1: 2.33555  Sterimol/B2: 2.36699  Sterimol/B3: 5.04624
  Sterimol/B4: 8.87205  Sterimol/L: 16.889 
 
 Surface and Volume Properties
  Accessible surface: 619.302  Positive charged surface: 402.769  Negative charged surface: 216.533  Volume: 317.125
  Hydrophobic surface: 492.967  Hydrophilic surface: 126.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.