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PUBCHEM-ZINC05161281

 MMsINC code: MMs03216736
Type: Ionized
Formula: C11H13N2O6S-
SMILES:   S1C2N(C(=O)C2(OC)N)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/p-1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.299 g/mol  logS: -1.97015  SlogP: -2.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987752  Sterimol/B1: 2.46792  Sterimol/B2: 3.35055  Sterimol/B3: 4.64756
  Sterimol/B4: 5.57683  Sterimol/L: 15.0282 
 
 Surface and Volume Properties
  Accessible surface: 501.882  Positive charged surface: 268.206  Negative charged surface: 217.083  Volume: 249.875
  Hydrophobic surface: 239.663  Hydrophilic surface: 262.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03216735
PUBCHEM-ZINC05161281