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ASINEX-ZINC00902760

 MMsINC code: MMs00213168
Type: Neutral
Formula: C22H18N4O4S2
SMILES:   s1nc(c2ncnc(SCC(=O)Nc3cc4OCCOc4cc3)c12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18N4O4S2/c1-28-15-5-2-13(3-6-15)19-20-21(32-26-19)22(24-12-23-20)31-11-18(27)25-14-4-7-16-17(10-14)30-9-8-29-16/h2-7,10,12H,8-9,11H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.542 g/mol  logS: -6.82892  SlogP: 4.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849198  Sterimol/B1: 2.08156  Sterimol/B2: 3.05411  Sterimol/B3: 3.35882
  Sterimol/B4: 6.60863  Sterimol/L: 25.4326 
 
 Surface and Volume Properties
  Accessible surface: 741.299  Positive charged surface: 535.417  Negative charged surface: 205.883  Volume: 404.5
  Hydrophobic surface: 560.243  Hydrophilic surface: 181.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.