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ASINEX-ZINC00917572

 MMsINC code: MMs00219354
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O3S/c25-19(9-4-8-16-6-2-1-3-7-16)23-17-10-12-18(13-11-17)28(26,27)24-20-21-14-5-15-22-20/h1-3,5-7,10-15H,4,8-9H2,(H,23,25)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.97992  SlogP: 3.23877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385438  Sterimol/B1: 3.60913  Sterimol/B2: 4.12653  Sterimol/B3: 4.29724
  Sterimol/B4: 5.39312  Sterimol/L: 21.1103 
 
 Surface and Volume Properties
  Accessible surface: 672.593  Positive charged surface: 412.61  Negative charged surface: 259.982  Volume: 360.375
  Hydrophobic surface: 516.935  Hydrophilic surface: 155.658
 
 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.