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CHEMSTAR-ZINC04083357

 MMsINC code: MMs01100796
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(N\N=C\c1c2c(n(c1)CCOc1ccccc1C(CC)C)cccc2)N
InChI:   InChI=1/C22H26N4OS/c1-3-16(2)18-8-5-7-11-21(18)27-13-12-26-15-17(14-24-25-22(23)28)19-9-4-6-10-20(19)26/h4-11,14-16H,3,12-13H2,1-2H3,(H3,23,25,28)/b24-14+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.30572  SlogP: 4.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874985  Sterimol/B1: 2.27645  Sterimol/B2: 3.6665  Sterimol/B3: 6.41092
  Sterimol/B4: 6.78683  Sterimol/L: 20.4093 
 
 Surface and Volume Properties
  Accessible surface: 721.507  Positive charged surface: 423.233  Negative charged surface: 292.7  Volume: 397.625
  Hydrophobic surface: 484.238  Hydrophilic surface: 237.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.