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PUBCHEM-ZINC04763474

 MMsINC code: MMs03167927
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(OC)=O)C
InChI:   InChI=1/C17H24N2O6S/c1-24-16(22)13(8-9-26-2)18-15(21)14(10-20)19-17(23)25-11-12-6-4-3-5-7-12/h3-7,13-14,20H,8-11H2,1-2H3,(H,18,21)(H,19,23)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -3.17968  SlogP: 0.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423027  Sterimol/B1: 2.02294  Sterimol/B2: 3.17318  Sterimol/B3: 4.10005
  Sterimol/B4: 10.2486  Sterimol/L: 19.2364 
 
 Surface and Volume Properties
  Accessible surface: 701.459  Positive charged surface: 458.364  Negative charged surface: 243.095  Volume: 356.75
  Hydrophobic surface: 497.266  Hydrophilic surface: 204.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.