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ENAMINE-ZINC03522215

 MMsINC code: MMs01489758
Type: Neutral
Formula: C22H24ClNO7S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OC(C(=O)c1ccc(OC)cc1OC)C)=O
InChI:   InChI=1/C22H24ClNO7S/c1-14(21(25)17-8-7-16(29-2)13-19(17)30-3)31-22(26)15-6-9-18(23)20(12-15)32(27,28)24-10-4-5-11-24/h6-9,12-14H,4-5,10-11H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.953 g/mol  logS: -5.49406  SlogP: 3.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801717  Sterimol/B1: 2.01445  Sterimol/B2: 4.48066  Sterimol/B3: 5.93457
  Sterimol/B4: 7.56924  Sterimol/L: 20.705 
 
 Surface and Volume Properties
  Accessible surface: 734.816  Positive charged surface: 476.965  Negative charged surface: 257.85  Volume: 416.875
  Hydrophobic surface: 590.386  Hydrophilic surface: 144.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.