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ASINEX-ZINC00922033

 MMsINC code: MMs00221672
Type: Neutral
Formula: C28H31FN2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C28H31FN2O3S/c1-34-24-15-11-21(12-16-24)27(28(33)30-23-6-3-2-4-7-23)31(19-20-9-13-22(29)14-10-20)26(32)18-25-8-5-17-35-25/h5,8-17,23,27H,2-4,6-7,18-19H2,1H3,(H,30,33)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.631 g/mol  logS: -6.81803  SlogP: 6.01917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221128  Sterimol/B1: 2.39037  Sterimol/B2: 3.57069  Sterimol/B3: 7.13821
  Sterimol/B4: 10.6719  Sterimol/L: 18.2562 
 
 Surface and Volume Properties
  Accessible surface: 733.412  Positive charged surface: 456.405  Negative charged surface: 277.007  Volume: 468.375
  Hydrophobic surface: 676.315  Hydrophilic surface: 57.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.