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ENAMINE-ZINC03523742

 MMsINC code: MMs01490512
Type: Neutral
Formula: C22H15ClO6S
SMILES:   Clc1ccc(OCCOC(=O)c2cc3S(=O)(=O)c4c(cccc4)C(=O)c3cc2)cc1
InChI:   InChI=1/C22H15ClO6S/c23-15-6-8-16(9-7-15)28-11-12-29-22(25)14-5-10-18-20(13-14)30(26,27)19-4-2-1-3-17(19)21(18)24/h1-10,13H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.875 g/mol  logS: -6.73748  SlogP: 3.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273359  Sterimol/B1: 3.05197  Sterimol/B2: 3.31634  Sterimol/B3: 3.71027
  Sterimol/B4: 6.70613  Sterimol/L: 21.5734 
 
 Surface and Volume Properties
  Accessible surface: 685.198  Positive charged surface: 312.241  Negative charged surface: 372.957  Volume: 371.875
  Hydrophobic surface: 545.477  Hydrophilic surface: 139.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.