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IBS-ZINC02091905

 MMsINC code: MMs01782463
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-4-23(28-35(31,32)20-12-10-17(2)11-13-20)27(30)33-24-15-14-21-22(19-8-6-5-7-9-19)16-25(29)34-26(21)18(24)3/h5-16,23,28H,4H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.69034  SlogP: 4.13393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508444  Sterimol/B1: 2.37347  Sterimol/B2: 2.89986  Sterimol/B3: 6.08772
  Sterimol/B4: 9.08245  Sterimol/L: 21.3278 
 
 Surface and Volume Properties
  Accessible surface: 755.75  Positive charged surface: 415.426  Negative charged surface: 340.323  Volume: 452.875
  Hydrophobic surface: 590.274  Hydrophilic surface: 165.476
 
 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.