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IBS-ZINC02263774

 MMsINC code: MMs01818257
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C24H25NO6S/c1-4-19(25-32(28,29)16-10-8-14(2)9-11-16)24(27)31-21-13-15(3)12-20-22(21)17-6-5-7-18(17)23(26)30-20/h8-13,19,25H,4-7H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=101.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -6.98683  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133182  Sterimol/B1: 2.37029  Sterimol/B2: 2.87414  Sterimol/B3: 5.5592
  Sterimol/B4: 11.6639  Sterimol/L: 15.5209 
 
 Surface and Volume Properties
  Accessible surface: 637.612  Positive charged surface: 375.932  Negative charged surface: 261.68  Volume: 413
  Hydrophobic surface: 472.418  Hydrophilic surface: 165.194
 
 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.