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PUBCHEM-ZINC03874322

 MMsINC code: MMs03082266
Type: Neutral
Formula: C15H22N2O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(OC(C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H22N2O5S/c1-10(2)22-15(19)13(8-9-14(16)18)17-23(20,21)12-6-4-11(3)5-7-12/h4-7,10,13,17H,8-9H2,1-3H3,(H2,16,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.416 g/mol  logS: -3.12162  SlogP: 0.85902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110717  Sterimol/B1: 3.11492  Sterimol/B2: 4.33552  Sterimol/B3: 4.43911
  Sterimol/B4: 7.8945  Sterimol/L: 15.6095 
 
 Surface and Volume Properties
  Accessible surface: 582.107  Positive charged surface: 364.06  Negative charged surface: 218.047  Volume: 310.75
  Hydrophobic surface: 344.635  Hydrophilic surface: 237.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.