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ENAMINE-ZINC03578995

 MMsINC code: MMs01516707
Type: Neutral
Formula: C24H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)cc2)c2ccccc2OC)cc1
InChI:   InChI=1/C24H25ClN2O5S/c1-31-20-11-7-18(8-12-20)15-16-26-24(28)17-27(22-5-3-4-6-23(22)32-2)33(29,30)21-13-9-19(25)10-14-21/h3-14H,15-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.992 g/mol  logS: -5.95929  SlogP: 3.91137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170828  Sterimol/B1: 2.863  Sterimol/B2: 5.01972  Sterimol/B3: 6.73326
  Sterimol/B4: 7.73267  Sterimol/L: 17.7302 
 
 Surface and Volume Properties
  Accessible surface: 740.711  Positive charged surface: 446.299  Negative charged surface: 294.412  Volume: 441.375
  Hydrophobic surface: 651.873  Hydrophilic surface: 88.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.