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ENAMINE-ZINC03395699

 MMsINC code: MMs01416798
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)N(CC)CC)=O)c1NC(=O)C
InChI:   InChI=1/C17H24N2O4S/c1-4-19(5-2)14(21)10-23-17(22)15-12-8-6-7-9-13(12)24-16(15)18-11(3)20/h4-10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=63.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.75088  SlogP: 2.61044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911663  Sterimol/B1: 2.52125  Sterimol/B2: 3.5775  Sterimol/B3: 5.55674
  Sterimol/B4: 9.50074  Sterimol/L: 15.4049 
 
 Surface and Volume Properties
  Accessible surface: 625.284  Positive charged surface: 421.812  Negative charged surface: 203.472  Volume: 334.375
  Hydrophobic surface: 480.812  Hydrophilic surface: 144.472
 
 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.