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ASINEX-ZINC00918248

 MMsINC code: MMs00219772
Type: Neutral
Formula: C25H24N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C(OCC)=O)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C25H24N2O6S2/c1-3-33-25(29)17-6-9-22(10-7-17)35(30,31)27(16-21-5-4-12-34-21)15-19-13-18-14-20(32-2)8-11-23(18)26-24(19)28/h4-14H,3,15-16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.607 g/mol  logS: -6.26657  SlogP: 4.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156408  Sterimol/B1: 2.15922  Sterimol/B2: 6.60195  Sterimol/B3: 6.8495
  Sterimol/B4: 8.98775  Sterimol/L: 16.8742 
 
 Surface and Volume Properties
  Accessible surface: 751.441  Positive charged surface: 453.803  Negative charged surface: 297.639  Volume: 454.25
  Hydrophobic surface: 586.869  Hydrophilic surface: 164.572
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.