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ASINEX-ZINC00923112

 MMsINC code: MMs00222161
Type: Neutral
Formula: C26H26N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N2O4S/c1-2-32-23-13-14-25-21(18-23)17-22(26(29)27-25)19-28(16-15-20-9-5-3-6-10-20)33(30,31)24-11-7-4-8-12-24/h3-14,17-18H,2,15-16,19H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.57 g/mol  logS: -6.13964  SlogP: 4.35437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092165  Sterimol/B1: 4.0156  Sterimol/B2: 4.68678  Sterimol/B3: 4.9339
  Sterimol/B4: 5.70555  Sterimol/L: 19.9875 
 
 Surface and Volume Properties
  Accessible surface: 710.232  Positive charged surface: 414.808  Negative charged surface: 295.425  Volume: 439.125
  Hydrophobic surface: 574.51  Hydrophilic surface: 135.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.