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PUBCHEM-ZINC00680971

 MMsINC code: MMs02726431
Type: Neutral
Formula: C20H13N3O2S
SMILES:   s1c2c(nc1-c1ccc(\N=C\c3cc([N+](=O)[O-])ccc3)cc1)cccc2
InChI:   InChI=1/C20H13N3O2S/c24-23(25)17-5-3-4-14(12-17)13-21-16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.409 g/mol  logS: -7.47062  SlogP: 5.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117169  Sterimol/B1: 2.49943  Sterimol/B2: 3.275  Sterimol/B3: 3.37662
  Sterimol/B4: 5.64687  Sterimol/L: 21.1779 
 
 Surface and Volume Properties
  Accessible surface: 616.426  Positive charged surface: 287.646  Negative charged surface: 328.78  Volume: 327.5
  Hydrophobic surface: 493.352  Hydrophilic surface: 123.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.