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KEYORGANICS-ZINC01390144

 MMsINC code: MMs02099083
Type: Neutral
Formula: C20H16N4O2S2
SMILES:   s1c(-c2nc(ncc2S(=O)(=O)c2ccccc2)N)c(nc1-c1ccccc1)C
InChI:   InChI=1/C20H16N4O2S2/c1-13-18(27-19(23-13)14-8-4-2-5-9-14)17-16(12-22-20(21)24-17)28(25,26)15-10-6-3-7-11-15/h2-12H,1H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -6.80757  SlogP: 3.99052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190859  Sterimol/B1: 2.10122  Sterimol/B2: 3.61996  Sterimol/B3: 6.60394
  Sterimol/B4: 8.90006  Sterimol/L: 14.9664 
 
 Surface and Volume Properties
  Accessible surface: 622.455  Positive charged surface: 337.621  Negative charged surface: 284.833  Volume: 356.625
  Hydrophobic surface: 468.424  Hydrophilic surface: 154.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.