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IFLAB-ZINC04569450

 MMsINC code: MMs02059794
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O5S/c1-13(2)11-19-17(22)18(23)20-12-14-5-4-10-21(14)27(24,25)16-8-6-15(26-3)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.97709  SlogP: 0.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485416  Sterimol/B1: 3.45014  Sterimol/B2: 4.80702  Sterimol/B3: 5.28143
  Sterimol/B4: 5.79111  Sterimol/L: 20.1868 
 
 Surface and Volume Properties
  Accessible surface: 686.402  Positive charged surface: 467.208  Negative charged surface: 219.194  Volume: 370.75
  Hydrophobic surface: 494.641  Hydrophilic surface: 191.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.