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PUBCHEM-ZINC06489919

 MMsINC code: MMs03764301
Type: Neutral
Formula: C18H23N3O6S
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.463 g/mol  logS: -3.81879  SlogP: 1.94889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548834  Sterimol/B1: 3.51159  Sterimol/B2: 3.86286  Sterimol/B3: 4.93054
  Sterimol/B4: 6.4472  Sterimol/L: 19.1727 
 
 Surface and Volume Properties
  Accessible surface: 678.292  Positive charged surface: 405.766  Negative charged surface: 272.527  Volume: 364.5
  Hydrophobic surface: 432.562  Hydrophilic surface: 245.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03764302
PUBCHEM-ZINC06489919