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ENAMINE-ZINC03097448

 MMsINC code: MMs01290174
Type: Neutral
Formula: C14H12N2O4S
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)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -3.48204  SlogP: 1.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708062  Sterimol/B1: 2.4197  Sterimol/B2: 2.79848  Sterimol/B3: 5.21139
  Sterimol/B4: 6.67447  Sterimol/L: 14.8896 
 
 Surface and Volume Properties
  Accessible surface: 528.633  Positive charged surface: 266.523  Negative charged surface: 262.111  Volume: 263
  Hydrophobic surface: 321.297  Hydrophilic surface: 207.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01290175
ENAMINE-ZINC03097448