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NCID-ZINC01590777

 MMsINC code: MMs02245630
Type: Neutral
Formula: C13H17NO5S2
SMILES:   s1cc(C)c(C(OCC)=O)c1NC(=O)CSCC(OC)=O
InChI:   InChI=1/C13H17NO5S2/c1-4-19-13(17)11-8(2)5-21-12(11)14-9(15)6-20-7-10(16)18-3/h5H,4,6-7H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=80.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.413 g/mol  logS: -3.82144  SlogP: 2.07792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230213  Sterimol/B1: 2.13613  Sterimol/B2: 2.43658  Sterimol/B3: 4.45203
  Sterimol/B4: 9.11151  Sterimol/L: 17.9425 
 
 Surface and Volume Properties
  Accessible surface: 600.428  Positive charged surface: 381.756  Negative charged surface: 218.672  Volume: 290.875
  Hydrophobic surface: 436.07  Hydrophilic surface: 164.358
 
 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.