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ASINEX-ZINC00791284

 MMsINC code: MMs00164968
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-2-28-18-11-7-6-10-17(18)24-20(26)13-25-14-23-21-16(22(25)27)12-19(29-21)15-8-4-3-5-9-15/h3-12,14H,2,13H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.71595  SlogP: 4.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332603  Sterimol/B1: 2.69886  Sterimol/B2: 3.02883  Sterimol/B3: 4.56455
  Sterimol/B4: 7.10178  Sterimol/L: 21.6292 
 
 Surface and Volume Properties
  Accessible surface: 684.772  Positive charged surface: 389.93  Negative charged surface: 294.842  Volume: 375
  Hydrophobic surface: 548.813  Hydrophilic surface: 135.959
 
 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.