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ASINEX-ZINC04849391

 MMsINC code: MMs00379780
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S(CC(=O)Nc1ccccc1[N+](=O)[O-])c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C20H19N3O4S/c1-3-13-10-14-8-9-15(27-2)11-17(14)22-20(13)28-12-19(24)21-16-6-4-5-7-18(16)23(25)26/h4-11H,3,12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -6.81881  SlogP: 4.44477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175691  Sterimol/B1: 2.14437  Sterimol/B2: 2.52445  Sterimol/B3: 3.50634
  Sterimol/B4: 10.6905  Sterimol/L: 18.3536 
 
 Surface and Volume Properties
  Accessible surface: 655.339  Positive charged surface: 379.04  Negative charged surface: 271.185  Volume: 356.625
  Hydrophobic surface: 482.919  Hydrophilic surface: 172.42
 
 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.