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IBS-ZINC02265422

 MMsINC code: MMs01818780
Type: Neutral
Formula: C25H27NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C3=C2CCCC3)c1C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H27NO6S/c1-4-21(26-33(29,30)17-11-9-15(2)10-12-17)25(28)31-22-14-13-19-18-7-5-6-8-20(18)24(27)32-23(19)16(22)3/h9-14,21,26H,4-8H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -7.1886  SlogP: 4.21254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667712  Sterimol/B1: 2.56676  Sterimol/B2: 2.6576  Sterimol/B3: 4.99122
  Sterimol/B4: 10.9404  Sterimol/L: 17.3383 
 
 Surface and Volume Properties
  Accessible surface: 713.948  Positive charged surface: 437.452  Negative charged surface: 276.496  Volume: 427.25
  Hydrophobic surface: 554.801  Hydrophilic surface: 159.147
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.