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ASINEX-ZINC00918567

 MMsINC code: MMs00219979
Type: Neutral
Formula: C25H24N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc(ccc1)C(=O)C)CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C25H24N2O5S2/c1-3-32-21-9-10-24-19(13-21)12-20(25(29)26-24)15-27(16-22-7-5-11-33-22)34(30,31)23-8-4-6-18(14-23)17(2)28/h4-14H,3,15-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.608 g/mol  logS: -6.19711  SlogP: 4.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734876  Sterimol/B1: 3.52332  Sterimol/B2: 4.29136  Sterimol/B3: 4.79248
  Sterimol/B4: 5.83972  Sterimol/L: 19.4981 
 
 Surface and Volume Properties
  Accessible surface: 675.434  Positive charged surface: 358.558  Negative charged surface: 316.876  Volume: 441.25
  Hydrophobic surface: 517.743  Hydrophilic surface: 157.691
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.