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FDA-ZINC03831154

 MMsINC code: MMs01727065
Type: Neutral
Formula: C19H30N2O5S
SMILES:   S(C(=O)C(NC(=O)C1CCCCC1)C)CC(C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -4.02252  SlogP: 2.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364882  Sterimol/B1: 2.30733  Sterimol/B2: 3.01342  Sterimol/B3: 5.80869
  Sterimol/B4: 6.89205  Sterimol/L: 20.6143 
 
 Surface and Volume Properties
  Accessible surface: 690.909  Positive charged surface: 484.925  Negative charged surface: 205.984  Volume: 379.5
  Hydrophobic surface: 473.785  Hydrophilic surface: 217.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01727066
FDA-ZINC03831154