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ASINEX-ZINC00922059

 MMsINC code: MMs00221684
Type: Neutral
Formula: C28H31FN2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C28H31FN2O4S/c1-34-23-15-22(16-24(17-23)35-2)31(26(32)18-25-9-6-14-36-25)27(19-10-12-20(29)13-11-19)28(33)30-21-7-4-3-5-8-21/h6,9-17,21,27H,3-5,7-8,18H2,1-2H3,(H,30,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.63 g/mol  logS: -6.92437  SlogP: 5.76577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199745  Sterimol/B1: 4.15803  Sterimol/B2: 4.29858  Sterimol/B3: 6.89349
  Sterimol/B4: 11.9886  Sterimol/L: 16.6781 
 
 Surface and Volume Properties
  Accessible surface: 795.779  Positive charged surface: 534.867  Negative charged surface: 260.912  Volume: 478.25
  Hydrophobic surface: 738.529  Hydrophilic surface: 57.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.