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ASINEX-ZINC04127704

 MMsINC code: MMs00306549
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO
InChI:   InChI=1/C21H23N3O3S/c1-14-3-6-17(7-4-14)22-21(28)24(9-10-25)13-16-11-15-5-8-18(27-2)12-19(15)23-20(16)26/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.73178  SlogP: 3.03042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633447  Sterimol/B1: 2.42046  Sterimol/B2: 3.80994  Sterimol/B3: 4.28501
  Sterimol/B4: 9.07287  Sterimol/L: 19.8361 
 
 Surface and Volume Properties
  Accessible surface: 656.46  Positive charged surface: 448.45  Negative charged surface: 208.01  Volume: 374.75
  Hydrophobic surface: 506.305  Hydrophilic surface: 150.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.