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ASINEX-ZINC01345528

 MMsINC code: MMs00241575
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c(nnc1N(C(C)C)C(=O)CCc1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O3S/c1-15(2)25(20(26)14-7-16-5-10-18(27-3)11-6-16)22-24-23-21(29-22)17-8-12-19(28-4)13-9-17/h5-6,8-13,15H,7,14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.57132  SlogP: 4.59647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333819  Sterimol/B1: 2.3234  Sterimol/B2: 2.68011  Sterimol/B3: 5.24927
  Sterimol/B4: 7.77833  Sterimol/L: 23.4586 
 
 Surface and Volume Properties
  Accessible surface: 715.607  Positive charged surface: 467.083  Negative charged surface: 248.524  Volume: 397
  Hydrophobic surface: 599.84  Hydrophilic surface: 115.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.