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ASINEX-ZINC00251514

 MMsINC code: MMs00099760
Type: Neutral
Formula: C14H12N4O4S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1c2nonc2ccc1
InChI:   InChI=1/C14H12N4O4S/c1-9(19)15-10-5-7-11(8-6-10)18-23(20,21)13-4-2-3-12-14(13)17-22-16-12/h2-8,18H,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.34 g/mol  logS: -3.71082  SlogP: 1.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162214  Sterimol/B1: 3.91892  Sterimol/B2: 4.06217  Sterimol/B3: 4.2537
  Sterimol/B4: 5.60238  Sterimol/L: 14.2219 
 
 Surface and Volume Properties
  Accessible surface: 523.161  Positive charged surface: 275.487  Negative charged surface: 247.674  Volume: 273
  Hydrophobic surface: 310.232  Hydrophilic surface: 212.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.