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ENAMINE-ZINC04996986

 MMsINC code: MMs01573708
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H26N2O5S/c1-12-6-4-9-16(13(12)2)20-17(21)11-25-18(22)14-7-5-8-15(10-14)26(23,24)19-3/h5,7-8,10,12-13,16,19H,4,6,9,11H2,1-3H3,(H,20,21)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.96529  SlogP: 1.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479366  Sterimol/B1: 2.75729  Sterimol/B2: 3.70855  Sterimol/B3: 4.56756
  Sterimol/B4: 6.31532  Sterimol/L: 18.9393 
 
 Surface and Volume Properties
  Accessible surface: 647.163  Positive charged surface: 423.518  Negative charged surface: 223.645  Volume: 355.875
  Hydrophobic surface: 449.255  Hydrophilic surface: 197.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.