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ENAMINE-ZINC01926279

 MMsINC code: MMs01245856
Type: Ionized
Formula: C11H12NO5S-
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C11H13NO5S/c13-10-4-3-8(7-9(10)11(14)15)18(16,17)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.19257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -1.71872  SlogP: -0.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215669  Sterimol/B1: 2.41142  Sterimol/B2: 4.01603  Sterimol/B3: 4.46338
  Sterimol/B4: 6.49566  Sterimol/L: 11.7712 
 
 Surface and Volume Properties
  Accessible surface: 429.997  Positive charged surface: 227.552  Negative charged surface: 202.445  Volume: 221
  Hydrophobic surface: 249.789  Hydrophilic surface: 180.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01245855
ENAMINE-ZINC01926279