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IBS-ZINC02092467

 MMsINC code: MMs01782638
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6S/c1-4-5-17-14-22(26)30-20-13-16(3)12-19(23(17)20)29-21(25)10-11-24-31(27,28)18-8-6-15(2)7-9-18/h6-9,12-14,24H,4-5,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -6.94008  SlogP: 3.67994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352146  Sterimol/B1: 2.20479  Sterimol/B2: 3.48471  Sterimol/B3: 3.58612
  Sterimol/B4: 10.4904  Sterimol/L: 19.6129 
 
 Surface and Volume Properties
  Accessible surface: 718.638  Positive charged surface: 406.583  Negative charged surface: 312.054  Volume: 406.625
  Hydrophobic surface: 531.995  Hydrophilic surface: 186.643
 
 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.