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ASINEX-ZINC00872631

 MMsINC code: MMs00202482
Type: Neutral
Formula: C19H14N4O4S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C19H14N4O4S/c1-27-16-6-5-12-7-13(10-20)19(22-17(12)9-16)28-11-18(24)21-14-3-2-4-15(8-14)23(25)26/h2-9H,11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.411 g/mol  logS: -6.49405  SlogP: 3.75408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119836  Sterimol/B1: 2.55839  Sterimol/B2: 2.59925  Sterimol/B3: 3.37203
  Sterimol/B4: 10.3572  Sterimol/L: 19.0913 
 
 Surface and Volume Properties
  Accessible surface: 656.577  Positive charged surface: 341.479  Negative charged surface: 309.134  Volume: 343.25
  Hydrophobic surface: 401.444  Hydrophilic surface: 255.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.