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ASINEX-ZINC00839576

 MMsINC code: MMs00187512
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1)C
InChI:   InChI=1/C25H28N2O5S/c1-31-23-14-11-19(17-24(23)32-2)15-16-26-25(28)21-12-9-20(10-13-21)18-27(33(3,29)30)22-7-5-4-6-8-22/h4-14,17H,15-16,18H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.1426  SlogP: 3.90887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721653  Sterimol/B1: 3.74135  Sterimol/B2: 4.03498  Sterimol/B3: 5.84418
  Sterimol/B4: 6.67759  Sterimol/L: 21.6034 
 
 Surface and Volume Properties
  Accessible surface: 777.021  Positive charged surface: 499.581  Negative charged surface: 277.44  Volume: 441.5
  Hydrophobic surface: 643.452  Hydrophilic surface: 133.569
 
 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.