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ASINEX-ZINC01327862

 MMsINC code: MMs00235946
Type: Neutral
Formula: C21H22N4OS2
SMILES:   s1c2c(ncnc2SCC(=O)N(C(C)C)C(C)C)c2cc3c(nc12)cccc3
InChI:   InChI=1/C21H22N4OS2/c1-12(2)25(13(3)4)17(26)10-27-21-19-18(22-11-23-21)15-9-14-7-5-6-8-16(14)24-20(15)28-19/h5-9,11-13H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -7.66477  SlogP: 5.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257695  Sterimol/B1: 2.40315  Sterimol/B2: 3.53827  Sterimol/B3: 5.16464
  Sterimol/B4: 5.64066  Sterimol/L: 20.5019 
 
 Surface and Volume Properties
  Accessible surface: 664.196  Positive charged surface: 377.501  Negative charged surface: 276.275  Volume: 380.125
  Hydrophobic surface: 442.966  Hydrophilic surface: 221.23
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.