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IBS-ZINC02093775

 MMsINC code: MMs01782972
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6S/c1-4-5-6-18-15-23(27)31-21-14-17(3)13-20(24(18)21)30-22(26)11-12-25-32(28,29)19-9-7-16(2)8-10-19/h7-10,13-15,25H,4-6,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=91.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.4553  SlogP: 4.07004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044118  Sterimol/B1: 2.35117  Sterimol/B2: 2.40365  Sterimol/B3: 4.52802
  Sterimol/B4: 11.2077  Sterimol/L: 19.6476 
 
 Surface and Volume Properties
  Accessible surface: 729.338  Positive charged surface: 418.582  Negative charged surface: 310.755  Volume: 420.75
  Hydrophobic surface: 540.997  Hydrophilic surface: 188.341
 
 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.