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CHEMDIV-ZINC05102590

 MMsINC code: MMs00989308
Type: Neutral
Formula: C22H18N6OS
SMILES:   S(CC=C)c1nc2OC(Nc3c(-c2nn1)cccc3)c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C22H18N6OS/c1-2-12-30-22-25-21-19(27-28-22)15-10-6-7-11-17(15)24-20(29-21)16-13-23-26-18(16)14-8-4-3-5-9-14/h2-11,13,20,24H,1,12H2,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.493 g/mol  logS: -7.10934  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389092  Sterimol/B1: 2.46275  Sterimol/B2: 4.07278  Sterimol/B3: 6.02003
  Sterimol/B4: 8.92245  Sterimol/L: 16.9095 
 
 Surface and Volume Properties
  Accessible surface: 677.038  Positive charged surface: 365.156  Negative charged surface: 307.977  Volume: 379.25
  Hydrophobic surface: 412.776  Hydrophilic surface: 264.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.