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ASINEX-ZINC00653267

 MMsINC code: MMs00145954
Type: Neutral
Formula: C16H21NO4S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CCSC(=O)C
InChI:   InChI=1/C16H21NO4S2/c1-3-21-16(20)14-11-6-4-5-7-12(11)23-15(14)17-13(19)8-9-22-10(2)18/h3-9H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=50.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.479 g/mol  logS: -4.6182  SlogP: 3.41184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313419  Sterimol/B1: 2.09513  Sterimol/B2: 2.50391  Sterimol/B3: 4.63768
  Sterimol/B4: 10.361  Sterimol/L: 18.1049 
 
 Surface and Volume Properties
  Accessible surface: 630.946  Positive charged surface: 410.471  Negative charged surface: 220.475  Volume: 324.375
  Hydrophobic surface: 470.552  Hydrophilic surface: 160.394
 
 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.