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IBS-ZINC02092265

 MMsINC code: MMs01782581
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc2c(OC(=O)C=C2CCCC)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6S/c1-4-5-6-18-15-23(27)31-24-17(3)21(12-11-20(18)24)30-22(26)13-14-25-32(28,29)19-9-7-16(2)8-10-19/h7-12,15,25H,4-6,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=69.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.14185  SlogP: 4.07004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646646  Sterimol/B1: 2.36992  Sterimol/B2: 3.63422  Sterimol/B3: 6.67789
  Sterimol/B4: 7.75342  Sterimol/L: 20.2811 
 
 Surface and Volume Properties
  Accessible surface: 766.371  Positive charged surface: 449.69  Negative charged surface: 316.68  Volume: 425.375
  Hydrophobic surface: 573.097  Hydrophilic surface: 193.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.