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ENAMINE-ZINC03395704

 MMsINC code: MMs01416803
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NCCC(C)C)=O)c1NC(=O)C
InChI:   InChI=1/C18H26N2O4S/c1-11(2)8-9-19-15(22)10-24-18(23)16-13-6-4-5-7-14(13)25-17(16)20-12(3)21/h11H,4-10H2,1-3H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=63.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.76187  SlogP: 2.90434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411603  Sterimol/B1: 2.20431  Sterimol/B2: 4.37927  Sterimol/B3: 5.21447
  Sterimol/B4: 8.69801  Sterimol/L: 18.7339 
 
 Surface and Volume Properties
  Accessible surface: 673.637  Positive charged surface: 461.499  Negative charged surface: 212.139  Volume: 352.25
  Hydrophobic surface: 505.147  Hydrophilic surface: 168.49
 
 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.