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ENAMINE-ZINC03097448

 MMsINC code: MMs01290175
Type: Ionized
Formula: C14H11N2O4S-
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C14H12N2O4S/c17-14(18)12-8-6-11(7-9-12)10-15-16-21(19,20)13-4-2-1-3-5-13/h1-10,16H,(H,17,18)/p-1/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -3.74249  SlogP: 0.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357626  Sterimol/B1: 2.85324  Sterimol/B2: 2.95298  Sterimol/B3: 3.53284
  Sterimol/B4: 5.34475  Sterimol/L: 17.6395 
 
 Surface and Volume Properties
  Accessible surface: 531.293  Positive charged surface: 240.055  Negative charged surface: 291.238  Volume: 261.5
  Hydrophobic surface: 342.27  Hydrophilic surface: 189.023
 
 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:


MMs01290174
ENAMINE-ZINC03097448