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PUBCHEM-ZINC06489919

 MMsINC code: MMs03764302
Type: Ionized
Formula: C18H22N3O6S-
SMILES:   S(=O)(=O)(n1cc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -4.07924  SlogP: 0.61419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111708  Sterimol/B1: 2.85991  Sterimol/B2: 4.79114  Sterimol/B3: 5.67554
  Sterimol/B4: 7.31549  Sterimol/L: 16.5934 
 
 Surface and Volume Properties
  Accessible surface: 641.617  Positive charged surface: 377.856  Negative charged surface: 263.761  Volume: 365.25
  Hydrophobic surface: 423.62  Hydrophilic surface: 217.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03764301
PUBCHEM-ZINC06489919