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ENAMINE-ZINC03548273

 MMsINC code: MMs01501985
Type: Neutral
Formula: C22H18N2O8S
SMILES:   S(Oc1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O)(=O)(=O)c1cc([N+](=O)[O-
])ccc1
InChI:   InChI=1/C22H18N2O8S/c25-21(23-14-16-5-2-1-3-6-16)15-31-22(26)17-9-11-19(12-10-17)32-33(29,30)20-8-4-7-18(13-20)24(27)28/h1-13H,14-15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.458 g/mol  logS: -6.59464  SlogP: 3.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034154  Sterimol/B1: 3.60764  Sterimol/B2: 3.89028  Sterimol/B3: 5.58104
  Sterimol/B4: 5.99547  Sterimol/L: 21.2304 
 
 Surface and Volume Properties
  Accessible surface: 729.201  Positive charged surface: 349.397  Negative charged surface: 379.804  Volume: 398.125
  Hydrophobic surface: 488.027  Hydrophilic surface: 241.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.