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CHEMBRIDGE-ZINC02819346

 MMsINC code: MMs00718538
Type: Neutral
Formula: C23H18N4O4S2
SMILES:   s1c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2nc1SCC(=O)Nc1cc(ccc1
)C
InChI:   InChI=1/C23H18N4O4S2/c1-14-3-2-4-16(11-14)24-21(28)13-32-23-26-19-10-7-17(12-20(19)33-23)25-22(29)15-5-8-18(9-6-15)27(30)31/h2-12H,13H2,1H3,(H,24,28)(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.553 g/mol  logS: -8.9237  SlogP: 5.49602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00467037  Sterimol/B1: 2.27409  Sterimol/B2: 2.85173  Sterimol/B3: 3.01311
  Sterimol/B4: 5.96173  Sterimol/L: 26.7911 
 
 Surface and Volume Properties
  Accessible surface: 766.883  Positive charged surface: 365.28  Negative charged surface: 401.603  Volume: 415
  Hydrophobic surface: 547.549  Hydrophilic surface: 219.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.