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IBS-ZINC01834624

 MMsINC code: MMs01778371
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c2c(ncnc2NCCCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C21H20N4OS/c26-11-5-10-22-20-19-18(23-12-24-20)16-14-8-4-9-15(14)17(25-21(16)27-19)13-6-2-1-3-7-13/h1-3,6-7,12,26H,4-5,8-11H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -6.65971  SlogP: 4.18944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181527  Sterimol/B1: 2.83833  Sterimol/B2: 2.86551  Sterimol/B3: 3.20069
  Sterimol/B4: 8.14304  Sterimol/L: 20.0037 
 
 Surface and Volume Properties
  Accessible surface: 647.487  Positive charged surface: 443.519  Negative charged surface: 195.871  Volume: 354.5
  Hydrophobic surface: 494.08  Hydrophilic surface: 153.407
 
 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.