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PUBCHEM-ZINC05138799

 MMsINC code: MMs03210802
Type: Neutral
Formula: C19H30N2O5S
SMILES:   SCC(C(=O)N1CCCC1(C(=O)C(NC(=O)C1CCCCC1)C)C(O)=O)C
InChI:   InChI=1/C19H30N2O5S/c1-12(11-27)17(24)21-10-6-9-19(21,18(25)26)15(22)13(2)20-16(23)14-7-4-3-5-8-14/h12-14,27H,3-11H2,1-2H3,(H,20,23)(H,25,26)/t12-,13+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -3.96314  SlogP: 1.6522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110097  Sterimol/B1: 2.53335  Sterimol/B2: 3.24307  Sterimol/B3: 6.29667
  Sterimol/B4: 6.73224  Sterimol/L: 18.1894 
 
 Surface and Volume Properties
  Accessible surface: 647.683  Positive charged surface: 448.216  Negative charged surface: 199.467  Volume: 376.625
  Hydrophobic surface: 450.719  Hydrophilic surface: 196.964
 
 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


MMs03210803
PUBCHEM-ZINC05138799