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ASINEX-ZINC00148786

 MMsINC code: MMs00082627
Type: Ionized
Formula: C17H14N3O3S-
SMILES:   s1c2CCCCc2c2c1N=NN(Cc1ccc(cc1)C(=O)[O-])C2=O
InChI:   InChI=1/C17H15N3O3S/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-19-20(16)9-10-5-7-11(8-6-10)17(22)23/h5-8H,1-4,9H2,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.80629  SlogP: 2.91144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100048  Sterimol/B1: 3.38003  Sterimol/B2: 3.99359  Sterimol/B3: 4.04228
  Sterimol/B4: 6.12363  Sterimol/L: 16.1693 
 
 Surface and Volume Properties
  Accessible surface: 545.339  Positive charged surface: 292.719  Negative charged surface: 252.62  Volume: 298.625
  Hydrophobic surface: 423.79  Hydrophilic surface: 121.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00082626
ASINEX-ZINC00148786