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ENAMINE-ZINC03522216

MMsINC code: MMs01489759

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.943 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: 0.0367935  Sterimol/B1: 2.25152  Sterimol/B2: 3.74157  Sterimol/B3: 6.63998
  Sterimol/B4: 6.69301  Sterimol/L: 21.5228 
 
 Surface and Volume Properties
  Accessible surface: 745.47  Positive charged surface: 477.479  Negative charged surface: 267.99  Volume: 418
  Hydrophobic surface: 599.016  Hydrophilic surface: 146.454
 
 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.