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IBS-ZINC02150093

 MMsINC code: MMs01795737
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-14(2)12-20(25-32(28,29)18-8-6-15(3)7-9-18)24(27)30-21-11-10-19-16(4)13-22(26)31-23(19)17(21)5/h6-11,13-14,20,25H,12H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.27369  SlogP: 3.92434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614604  Sterimol/B1: 2.51276  Sterimol/B2: 3.28593  Sterimol/B3: 6.6874
  Sterimol/B4: 7.98655  Sterimol/L: 19.1791 
 
 Surface and Volume Properties
  Accessible surface: 703.135  Positive charged surface: 401.191  Negative charged surface: 301.944  Volume: 422.375
  Hydrophobic surface: 533.379  Hydrophilic surface: 169.756
 
 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.