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ASINEX-ZINC01346594

 MMsINC code: MMs00241935
Type: Neutral
Formula: C22H21N5O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N5O2S/c1-29-18-9-7-17(8-10-18)27-21-19(13-26-27)22(25-15-24-21)30-14-20(28)23-12-11-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -6.43781  SlogP: 3.27507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145474  Sterimol/B1: 2.62755  Sterimol/B2: 3.63211  Sterimol/B3: 3.69593
  Sterimol/B4: 6.01299  Sterimol/L: 25.7727 
 
 Surface and Volume Properties
  Accessible surface: 739.395  Positive charged surface: 489.584  Negative charged surface: 244.153  Volume: 396.5
  Hydrophobic surface: 586.489  Hydrophilic surface: 152.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.