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ASINEX-ZINC00299207

 MMsINC code: MMs00113044
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NNC(=O)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C14H14N2O4S/c1-20-12-9-7-11(8-10-12)14(17)15-16-21(18,19)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5396 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: 0.0421188  Sterimol/B1: 2.8402  Sterimol/B2: 2.92286  Sterimol/B3: 3.88661
  Sterimol/B4: 7.25093  Sterimol/L: 14.8195 
 
 Surface and Volume Properties
  Accessible surface: 527.656  Positive charged surface: 287.222  Negative charged surface: 240.434  Volume: 268
  Hydrophobic surface: 388.672  Hydrophilic surface: 138.984
 
 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.