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ASINEX-ZINC04130128

 MMsINC code: MMs00307325
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3scc(n3)-c3ccccc3)c2c(C)c1C
InChI:   InChI=1/C19H16N4OS3/c1-11-12(2)27-18-16(11)17(20-10-21-18)25-9-15(24)23-19-22-14(8-26-19)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -8.22217  SlogP: 5.16244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0032974  Sterimol/B1: 2.47942  Sterimol/B2: 2.51243  Sterimol/B3: 2.52472
  Sterimol/B4: 7.6951  Sterimol/L: 21.7724 
 
 Surface and Volume Properties
  Accessible surface: 660.306  Positive charged surface: 358.239  Negative charged surface: 297.328  Volume: 363.625
  Hydrophobic surface: 505.754  Hydrophilic surface: 154.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.