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IFLAB-ZINC05145412

 MMsINC code: MMs02071583
Type: Neutral
Formula: C14H20N2O4S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)CCC
InChI:   InChI=1/C14H20N2O4S/c1-5-7-9(17)16-13-10(12(18)15-4)8(3)11(21-13)14(19)20-6-2/h5-7H2,1-4H3,(H,15,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=49.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -3.44479  SlogP: 2.33142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334378  Sterimol/B1: 2.56624  Sterimol/B2: 2.94392  Sterimol/B3: 3.33766
  Sterimol/B4: 9.81654  Sterimol/L: 15.5802 
 
 Surface and Volume Properties
  Accessible surface: 583.49  Positive charged surface: 410.195  Negative charged surface: 173.296  Volume: 291.25
  Hydrophobic surface: 429.776  Hydrophilic surface: 153.714
 
 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.