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IBS-ZINC02434967

 MMsINC code: MMs01863189
Type: Neutral
Formula: C22H22N6OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)c1ncccn1)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H22N6OS/c1-15-4-6-17(7-5-15)28-21-18(16(2)25-28)14-19(30-21)20(29)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9,14H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -6.15928  SlogP: 3.45624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929925  Sterimol/B1: 2.15602  Sterimol/B2: 4.11974  Sterimol/B3: 4.54349
  Sterimol/B4: 10.1854  Sterimol/L: 18.7001 
 
 Surface and Volume Properties
  Accessible surface: 695.503  Positive charged surface: 463.107  Negative charged surface: 227.114  Volume: 390.875
  Hydrophobic surface: 614.012  Hydrophilic surface: 81.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.