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ASINEX-ZINC00325208

 MMsINC code: MMs00118888
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NNC(=O)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C14H14N2O4S/c1-20-12-7-5-6-11(10-12)14(17)15-16-21(18,19)13-8-3-2-4-9-13/h2-10,16H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.60827  SlogP: 1.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353668  Sterimol/B1: 3.10228  Sterimol/B2: 3.7298  Sterimol/B3: 4.15461
  Sterimol/B4: 5.09844  Sterimol/L: 16.4503 
 
 Surface and Volume Properties
  Accessible surface: 527.77  Positive charged surface: 281.633  Negative charged surface: 246.137  Volume: 269.5
  Hydrophobic surface: 390.406  Hydrophilic surface: 137.364
 
 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: no related molecules available.