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IFLAB-ZINC02710977

 MMsINC code: MMs01998389
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S1C(CC)C(=O)N(CC(=O)Nc2ccc(OCC)cc2)C(=O)C1CC
InChI:   InChI=1/C18H24N2O4S/c1-4-14-17(22)20(18(23)15(5-2)25-14)11-16(21)19-12-7-9-13(10-8-12)24-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15+

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Potential Energy
Epot(MMFF94)=96.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -4.61713  SlogP: 2.683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998015  Sterimol/B1: 2.40353  Sterimol/B2: 2.65466  Sterimol/B3: 5.72426
  Sterimol/B4: 8.33586  Sterimol/L: 18.2875 
 
 Surface and Volume Properties
  Accessible surface: 643.661  Positive charged surface: 434.895  Negative charged surface: 208.766  Volume: 345.375
  Hydrophobic surface: 462.191  Hydrophilic surface: 181.47
 
 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.