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IBS-ZINC02092052

 MMsINC code: MMs01782509
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6S/c1-5-6-7-20(25-32(28,29)18-10-8-15(2)9-11-18)24(27)30-21-13-12-19-16(3)14-22(26)31-23(19)17(21)4/h8-14,20,25H,5-7H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.27369  SlogP: 4.06844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834466  Sterimol/B1: 2.68016  Sterimol/B2: 2.8351  Sterimol/B3: 5.06054
  Sterimol/B4: 11.5411  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 728.496  Positive charged surface: 429.697  Negative charged surface: 298.8  Volume: 428
  Hydrophobic surface: 558.102  Hydrophilic surface: 170.394
 
 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.