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ASINEX-ZINC00922012

 MMsINC code: MMs00221656
Type: Neutral
Formula: C28H32N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cc(OC)ccc1
InChI:   InChI=1/C28H32N2O4S/c1-33-23-15-13-20(14-16-23)27(28(32)29-21-8-4-3-5-9-21)30(22-10-6-11-24(18-22)34-2)26(31)19-25-12-7-17-35-25/h6-7,10-18,21,27H,3-5,8-9,19H2,1-2H3,(H,29,32)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -6.62939  SlogP: 5.62667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181825  Sterimol/B1: 2.46398  Sterimol/B2: 4.8758  Sterimol/B3: 5.49706
  Sterimol/B4: 14.8396  Sterimol/L: 16.1939 
 
 Surface and Volume Properties
  Accessible surface: 785.732  Positive charged surface: 546.734  Negative charged surface: 238.998  Volume: 477.125
  Hydrophobic surface: 732.324  Hydrophilic surface: 53.408
 
 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: 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.