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ENAMINE-ZINC03483050

 MMsINC code: MMs01467097
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C20H30N2O5S/c1-5-16(4)21-19(23)13-27-20(24)17-6-8-18(9-7-17)28(25,26)22-11-14(2)10-15(3)12-22/h6-9,14-16H,5,10-13H2,1-4H3,(H,21,23)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -3.86662  SlogP: 2.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379367  Sterimol/B1: 3.68634  Sterimol/B2: 4.56888  Sterimol/B3: 5.05312
  Sterimol/B4: 5.61174  Sterimol/L: 21.3561 
 
 Surface and Volume Properties
  Accessible surface: 716.759  Positive charged surface: 468.526  Negative charged surface: 248.234  Volume: 391.75
  Hydrophobic surface: 500.275  Hydrophilic surface: 216.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.