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IBS-ZINC02092904

 MMsINC code: MMs01782754
Type: Neutral
Formula: C22H23NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6S/c1-13-5-7-17(8-6-13)30(26,27)23-12-11-20(24)28-19-10-9-18-14(2)15(3)22(25)29-21(18)16(19)4/h5-10,23H,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=80.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -5.61314  SlogP: 3.28984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067143  Sterimol/B1: 2.06011  Sterimol/B2: 3.60168  Sterimol/B3: 4.87448
  Sterimol/B4: 8.77669  Sterimol/L: 18.4567 
 
 Surface and Volume Properties
  Accessible surface: 703.513  Positive charged surface: 393.183  Negative charged surface: 310.33  Volume: 384.875
  Hydrophobic surface: 541.93  Hydrophilic surface: 161.583
 
 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.