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CHEMBLOCK-ZINC00846452

 MMsINC code: MMs00509369
Type: Tautomer
Formula: C20H16N2O3S
SMILES:   s1c2c(nc1N1C(\C(=C(/O)\C)\C(=O)C1=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-11-7-9-13(10-8-11)17-16(12(2)23)18(24)19(25)22(17)20-21-14-5-3-4-6-15(14)26-20/h3-10,17,23H,1-2H3/b16-12-/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.68669  SlogP: 4.18922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119057  Sterimol/B1: 2.10623  Sterimol/B2: 3.04872  Sterimol/B3: 4.49052
  Sterimol/B4: 9.92444  Sterimol/L: 15.0331 
 
 Surface and Volume Properties
  Accessible surface: 574.663  Positive charged surface: 308.023  Negative charged surface: 266.639  Volume: 331
  Hydrophobic surface: 432.51  Hydrophilic surface: 142.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00509365
CHEMBLOCK-ZINC00846452