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IBS-ZINC02152075

 MMsINC code: MMs01796084
Type: Neutral
Formula: C26H25NO7S
SMILES:   S(=O)(=O)(NCCCC(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H25NO7S/c1-16-6-9-19(10-7-16)35(30,31)27-14-4-5-24(28)33-23-13-12-21-20-11-8-18(32-3)15-22(20)26(29)34-25(21)17(23)2/h6-13,15,27H,4-5,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.552 g/mol  logS: -7.4385  SlogP: 4.17574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312887  Sterimol/B1: 2.37699  Sterimol/B2: 2.82021  Sterimol/B3: 5.5138
  Sterimol/B4: 7.29093  Sterimol/L: 25.5017 
 
 Surface and Volume Properties
  Accessible surface: 790.623  Positive charged surface: 467.254  Negative charged surface: 313.761  Volume: 445.75
  Hydrophobic surface: 617.243  Hydrophilic surface: 173.38
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.