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ASINEX-ZINC00923105

 MMsINC code: MMs00222155
Type: Neutral
Formula: C26H26N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1C)c1ccccc1
InChI:   InChI=1/C26H26N2O4S/c1-19-8-6-7-9-20(19)14-15-28(33(30,31)24-10-4-3-5-11-24)18-22-16-21-17-23(32-2)12-13-25(21)27-26(22)29/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=85.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.57 g/mol  logS: -6.28635  SlogP: 4.27269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066232  Sterimol/B1: 2.21963  Sterimol/B2: 3.42844  Sterimol/B3: 5.82983
  Sterimol/B4: 10.0903  Sterimol/L: 18.2577 
 
 Surface and Volume Properties
  Accessible surface: 713.636  Positive charged surface: 420.723  Negative charged surface: 292.913  Volume: 435.75
  Hydrophobic surface: 610.259  Hydrophilic surface: 103.377
 
 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.