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CHEMSTAR-ZINC04106836

 MMsINC code: MMs01102745
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S=C(Nc1ccccc1)N\N=C\c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C22H23N5O2S/c28-21(26-10-12-29-13-11-26)16-27-15-17(19-8-4-5-9-20(19)27)14-23-25-22(30)24-18-6-2-1-3-7-18/h1-9,14-15H,10-13,16H2,(H2,24,25,30)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -5.01237  SlogP: 3.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402533  Sterimol/B1: 3.3095  Sterimol/B2: 3.91516  Sterimol/B3: 5.32285
  Sterimol/B4: 5.93598  Sterimol/L: 21.1231 
 
 Surface and Volume Properties
  Accessible surface: 705.255  Positive charged surface: 440.025  Negative charged surface: 260.388  Volume: 399.25
  Hydrophobic surface: 544.064  Hydrophilic surface: 161.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.