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IBS-ZINC02415946

 MMsINC code: MMs01856804
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2c(ncnc2NCCOCCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c27-10-12-28-11-9-23-21-20-19(24-13-25-21)17-15-7-4-8-16(15)18(26-22(17)29-20)14-5-2-1-3-6-14/h1-3,5-6,13,27H,4,7-12H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.60058  SlogP: 3.81594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417487  Sterimol/B1: 2.34922  Sterimol/B2: 3.22922  Sterimol/B3: 4.55553
  Sterimol/B4: 9.48903  Sterimol/L: 18.37 
 
 Surface and Volume Properties
  Accessible surface: 702.594  Positive charged surface: 501.037  Negative charged surface: 193.46  Volume: 380.375
  Hydrophobic surface: 547.774  Hydrophilic surface: 154.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.