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CHEMBRIDGE-ZINC00678017

 MMsINC code: MMs00639751
Type: Neutral
Formula: C18H13N3O4S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H13N3O4S/c22-17(12-3-9-15(10-4-12)21(24)25)19-13-5-7-14(8-6-13)20-18(23)16-2-1-11-26-16/h1-11H,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -5.92176  SlogP: 4.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127917  Sterimol/B1: 2.43775  Sterimol/B2: 2.94155  Sterimol/B3: 3.51966
  Sterimol/B4: 5.01895  Sterimol/L: 21.5336 
 
 Surface and Volume Properties
  Accessible surface: 603.01  Positive charged surface: 257.671  Negative charged surface: 345.34  Volume: 317
  Hydrophobic surface: 441.718  Hydrophilic surface: 161.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.