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ASINEX-ZINC00877717

MMsINC code: MMs00204487

Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=C(/C(=O)NC1CCCCC1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O4S/c1-16-7-11-21(12-8-16)30(27,28)24-15-20-10-9-19(29-20)13-17(14-23)22(26)25-18-5-3-2-4-6-18/h7-13,18,24H,2-6,15H2,1H3,(H,25,26)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -5.87922  SlogP: 3.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641579  Sterimol/B1: 3.53992  Sterimol/B2: 4.08562  Sterimol/B3: 5.16774
  Sterimol/B4: 7.25942  Sterimol/L: 17.8429 
 
 Surface and Volume Properties
  Accessible surface: 718.861  Positive charged surface: 432.932  Negative charged surface: 285.928  Volume: 398.625
  Hydrophobic surface: 553.916  Hydrophilic surface: 164.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.