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ASINEX-ZINC00791276

 MMsINC code: MMs00164964
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O)-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-2-28-18-11-7-6-10-17(18)24-19(26)12-25-14-23-21-20(22(25)27)16(13-29-21)15-8-4-3-5-9-15/h3-11,13-14H,2,12H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.74715  SlogP: 4.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100933  Sterimol/B1: 3.21352  Sterimol/B2: 4.19958  Sterimol/B3: 5.96293
  Sterimol/B4: 6.08348  Sterimol/L: 17.5407 
 
 Surface and Volume Properties
  Accessible surface: 673.425  Positive charged surface: 395.573  Negative charged surface: 277.852  Volume: 372.75
  Hydrophobic surface: 555.062  Hydrophilic surface: 118.363
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.