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IFLAB-ZINC02710768

 MMsINC code: MMs01998297
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S1C(C)C(=O)N(CC(=O)Nc2ccc(OCC)cc2)C(=O)C1C
InChI:   InChI=1/C16H20N2O4S/c1-4-22-13-7-5-12(6-8-13)17-14(19)9-18-15(20)10(2)23-11(3)16(18)21/h5-8,10-11H,4,9H2,1-3H3,(H,17,19)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=90.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.21359  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534777  Sterimol/B1: 3.19701  Sterimol/B2: 4.22423  Sterimol/B3: 4.59236
  Sterimol/B4: 4.75441  Sterimol/L: 18.2561 
 
 Surface and Volume Properties
  Accessible surface: 584.243  Positive charged surface: 367.047  Negative charged surface: 217.196  Volume: 310.5
  Hydrophobic surface: 388.536  Hydrophilic surface: 195.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.