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IBS-ZINC02373749

 MMsINC code: MMs01846571
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H29NO6S/c1-4-5-9-22(27-34(30,31)18-12-10-16(2)11-13-18)26(29)32-23-15-14-20-19-7-6-8-21(19)25(28)33-24(20)17(23)3/h10-15,22,27H,4-9H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -7.70382  SlogP: 4.60264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480218  Sterimol/B1: 2.50536  Sterimol/B2: 3.24888  Sterimol/B3: 6.03505
  Sterimol/B4: 8.72408  Sterimol/L: 20.5669 
 
 Surface and Volume Properties
  Accessible surface: 752.29  Positive charged surface: 467.052  Negative charged surface: 285.238  Volume: 450.5
  Hydrophobic surface: 588.483  Hydrophilic surface: 163.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.