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IBS-ZINC02210305

 MMsINC code: MMs01803836
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2c1oc1nc3CCCCc3cc12
InChI:   InChI=1/C22H20N4O3S/c1-28-15-7-4-6-14(10-15)25-18(27)11-30-22-20-19(23-12-24-22)16-9-13-5-2-3-8-17(13)26-21(16)29-20/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -7.52319  SlogP: 4.38914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102308  Sterimol/B1: 2.36143  Sterimol/B2: 3.83036  Sterimol/B3: 3.97595
  Sterimol/B4: 6.25294  Sterimol/L: 24.1171 
 
 Surface and Volume Properties
  Accessible surface: 706.283  Positive charged surface: 489.391  Negative charged surface: 210.348  Volume: 381.625
  Hydrophobic surface: 511.923  Hydrophilic surface: 194.36
 
 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.