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ASINEX-ZINC04998632

 MMsINC code: MMs00427790
Type: Neutral
Formula: C14H14N2O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCC=C
InChI:   InChI=1/C14H14N2O3S2/c1-2-9-15-14(17)11-5-7-12(8-6-11)16-21(18,19)13-4-3-10-20-13/h2-8,10,16H,1,9H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -3.65409  SlogP: 2.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116804  Sterimol/B1: 3.50669  Sterimol/B2: 3.74357  Sterimol/B3: 4.59144
  Sterimol/B4: 5.66999  Sterimol/L: 15.4338 
 
 Surface and Volume Properties
  Accessible surface: 543.016  Positive charged surface: 262.46  Negative charged surface: 280.556  Volume: 280.125
  Hydrophobic surface: 355.667  Hydrophilic surface: 187.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.