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MAYBRIDGE-ZINC00130550

 MMsINC code: MMs02137210
Type: Neutral
Formula: C16H9N3O3S
SMILES:   s1cccc1C=1C=C(NC(=O)C=1C#N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H9N3O3S/c17-9-13-12(15-2-1-7-23-15)8-14(18-16(13)20)10-3-5-11(6-4-10)19(21)22/h1-8H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.332 g/mol  logS: -5.51839  SlogP: 3.10438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212539  Sterimol/B1: 2.67553  Sterimol/B2: 2.87945  Sterimol/B3: 4.18349
  Sterimol/B4: 7.21356  Sterimol/L: 15.8131 
 
 Surface and Volume Properties
  Accessible surface: 527.166  Positive charged surface: 198.408  Negative charged surface: 328.758  Volume: 275.75
  Hydrophobic surface: 321.573  Hydrophilic surface: 205.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.