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CHEMBRIDGE-ZINC03238716

 MMsINC code: MMs00752888
Type: Neutral
Formula: C20H16N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1C(=O)N)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O2S/c1-12-15-11-17(19(26)22-16-10-6-5-9-14(16)18(21)25)27-20(15)24(23-12)13-7-3-2-4-8-13/h2-11H,1H3,(H2,21,25)(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -6.49214  SlogP: 3.74662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234456  Sterimol/B1: 2.0615  Sterimol/B2: 2.56238  Sterimol/B3: 3.72228
  Sterimol/B4: 9.59717  Sterimol/L: 17.8026 
 
 Surface and Volume Properties
  Accessible surface: 618.667  Positive charged surface: 324.736  Negative charged surface: 288.254  Volume: 343.5
  Hydrophobic surface: 484.962  Hydrophilic surface: 133.705
 
 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.