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IFLAB-ZINC04518034

 MMsINC code: MMs02057414
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(S(=O)(=O)C)cc3)cc1)cccc2
InChI:   InChI=1/C21H16N2O3S2/c1-28(25,26)17-12-8-14(9-13-17)20(24)22-16-10-6-15(7-11-16)21-23-18-4-2-3-5-19(18)27-21/h2-13H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.86633  SlogP: 4.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143871  Sterimol/B1: 2.30262  Sterimol/B2: 3.45754  Sterimol/B3: 4.47805
  Sterimol/B4: 5.04339  Sterimol/L: 22.6227 
 
 Surface and Volume Properties
  Accessible surface: 660.892  Positive charged surface: 320.052  Negative charged surface: 340.84  Volume: 357.625
  Hydrophobic surface: 531.39  Hydrophilic surface: 129.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.