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ASINEX-ZINC00269530

 MMsINC code: MMs00104155
Type: Ionized
Formula: C16H14N3O3S-
SMILES:   S(Cc1cc(oc1C)C(=O)[O-])c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-10-12(8-13(22-10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -6.2489  SlogP: 2.66492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393918  Sterimol/B1: 2.19911  Sterimol/B2: 3.17161  Sterimol/B3: 3.88854
  Sterimol/B4: 7.21455  Sterimol/L: 19.0033 
 
 Surface and Volume Properties
  Accessible surface: 579.226  Positive charged surface: 302.818  Negative charged surface: 276.408  Volume: 298.625
  Hydrophobic surface: 399.281  Hydrophilic surface: 179.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00104154
ASINEX-ZINC00269530