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ENAMINE-ZINC06884160

 MMsINC code: MMs01711068
Type: Ionized
Formula: C12H12N3O6S-
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2n(O)c(nc2cc1)C(=O)[O-]
InChI:   InChI=1/C12H13N3O6S/c16-12(17)11-13-9-2-1-8(7-10(9)15(11)18)22(19,20)14-3-5-21-6-4-14/h1-2,7,18H,3-6H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.309 g/mol  logS: -1.68575  SlogP: -1.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125621  Sterimol/B1: 2.56536  Sterimol/B2: 4.09404  Sterimol/B3: 4.39585
  Sterimol/B4: 6.59957  Sterimol/L: 14.434 
 
 Surface and Volume Properties
  Accessible surface: 486.932  Positive charged surface: 250.694  Negative charged surface: 236.238  Volume: 256.875
  Hydrophobic surface: 257.571  Hydrophilic surface: 229.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01711067
ENAMINE-ZINC06884160