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PUBCHEM-ZINC04760902

 MMsINC code: MMs03167220
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S(CCC(NC(=O)CN(C(OCc1ccccc1)=O)C)C(=O)N)C
InChI:   InChI=1/C16H23N3O4S/c1-19(16(22)23-11-12-6-4-3-5-7-12)10-14(20)18-13(15(17)21)8-9-24-2/h3-7,13H,8-11H2,1-2H3,(H2,17,21)(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -3.14662  SlogP: 1.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519916  Sterimol/B1: 2.56944  Sterimol/B2: 3.87222  Sterimol/B3: 4.02301
  Sterimol/B4: 8.00542  Sterimol/L: 19.7926 
 
 Surface and Volume Properties
  Accessible surface: 660.826  Positive charged surface: 430.936  Negative charged surface: 229.89  Volume: 335.75
  Hydrophobic surface: 458.475  Hydrophilic surface: 202.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.