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IFLAB-ZINC04304762

 MMsINC code: MMs02037878
Type: Neutral
Formula: C20H16N4O2S
SMILES:   S1\C(\NC(=O)C1CC(=O)c1ccccc1)=N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H16N4O2S/c25-17(13-6-2-1-3-7-13)10-18-19(26)23-20(27-18)24-22-12-14-11-21-16-9-5-4-8-15(14)16/h1-9,11-12,18,21H,10H2,(H,23,24,26)/b22-12+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -5.72008  SlogP: 3.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047477  Sterimol/B1: 2.79273  Sterimol/B2: 3.40771  Sterimol/B3: 4.75972
  Sterimol/B4: 8.53482  Sterimol/L: 17.084 
 
 Surface and Volume Properties
  Accessible surface: 641.701  Positive charged surface: 344.179  Negative charged surface: 291.586  Volume: 345.375
  Hydrophobic surface: 424.186  Hydrophilic surface: 217.515
 
 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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Ions/Tautomers related molecules: no related molecules available.