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IBS-ZINC02093485

MMsINC code: MMs01782907

Type: Neutral
Formula: C22H23NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6S/c1-14-6-8-17(9-7-14)30(26,27)23-12-4-5-20(24)28-19-11-10-18-15(2)13-21(25)29-22(18)16(19)3/h6-11,13,23H,4-5,12H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -5.79796  SlogP: 3.28984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408097  Sterimol/B1: 2.33257  Sterimol/B2: 2.84784  Sterimol/B3: 5.37024
  Sterimol/B4: 7.05003  Sterimol/L: 21.5851 
 
 Surface and Volume Properties
  Accessible surface: 707.549  Positive charged surface: 403.188  Negative charged surface: 304.361  Volume: 388.875
  Hydrophobic surface: 538.994  Hydrophilic surface: 168.555
 
 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.