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ASINEX-ZINC00189725

 MMsINC code: MMs00088436
Type: Neutral
Formula: C13H12N4O4S
SMILES:   S(CC(O)=O)c1nnc(n1CC=C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N4O4S/c1-2-7-16-12(14-15-13(16)22-8-11(18)19)9-3-5-10(6-4-9)17(20)21/h2-6H,1,7-8H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.329 g/mol  logS: -5.46849  SlogP: 2.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207107  Sterimol/B1: 2.17055  Sterimol/B2: 2.31885  Sterimol/B3: 3.34972
  Sterimol/B4: 7.80618  Sterimol/L: 17.6624 
 
 Surface and Volume Properties
  Accessible surface: 529.115  Positive charged surface: 251.079  Negative charged surface: 278.036  Volume: 269.375
  Hydrophobic surface: 233.315  Hydrophilic surface: 295.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00088437
ASINEX-ZINC00189725