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PUBCHEM-ZINC00375299

 MMsINC code: MMs02666970
Type: Neutral
Formula: C15H20N2O4S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C15H20N2O4S/c1-5-21-15(20)10-8(2)11(14(19)17(3)4)22-13(10)16-12(18)9-6-7-9/h9H,5-7H2,1-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=111.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -2.92331  SlogP: 2.28352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736242  Sterimol/B1: 2.14654  Sterimol/B2: 2.1654  Sterimol/B3: 4.87995
  Sterimol/B4: 10.5894  Sterimol/L: 13.5293 
 
 Surface and Volume Properties
  Accessible surface: 582.722  Positive charged surface: 406.667  Negative charged surface: 176.055  Volume: 300.125
  Hydrophobic surface: 427.639  Hydrophilic surface: 155.083
 
 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.