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ASINEX-ZINC00789521

MMsINC code: MMs00164438

Type: Neutral
Formula: C23H30N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O5S/c1-17-4-7-20(8-5-17)31(27,28)25-14-11-19(12-15-25)23(26)24-13-10-18-6-9-21(29-2)22(16-18)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.568 g/mol  logS: -4.18392  SlogP: 2.77179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627569  Sterimol/B1: 1.98369  Sterimol/B2: 3.0909  Sterimol/B3: 4.79862
  Sterimol/B4: 9.63455  Sterimol/L: 19.7857 
 
 Surface and Volume Properties
  Accessible surface: 755.085  Positive charged surface: 530.747  Negative charged surface: 224.338  Volume: 422.75
  Hydrophobic surface: 641.958  Hydrophilic surface: 113.127
 
 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.