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ASINEX-ZINC04553183

 MMsINC code: MMs00351870
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   S1\C(=N\c2sc3c(n2)cccc3)\N(CC)C(=O)C1CC(=O)Nc1ccccc1
InChI:   InChI=1/C20H18N4O2S2/c1-2-24-18(26)16(12-17(25)21-13-8-4-3-5-9-13)28-20(24)23-19-22-14-10-6-7-11-15(14)27-19/h3-11,16H,2,12H2,1H3,(H,21,25)/b23-20+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -6.65215  SlogP: 4.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408999  Sterimol/B1: 2.39235  Sterimol/B2: 3.93712  Sterimol/B3: 3.97338
  Sterimol/B4: 5.67136  Sterimol/L: 20.8697 
 
 Surface and Volume Properties
  Accessible surface: 629.807  Positive charged surface: 332.02  Negative charged surface: 297.788  Volume: 364
  Hydrophobic surface: 471.671  Hydrophilic surface: 158.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.