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ENAMINE-ZINC03232069

 MMsINC code: MMs01319725
Type: Neutral
Formula: C24H24N2O5S2
SMILES:   s1c(cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C24H24N2O5S2/c1-2-31-24(28)22-20(16-21(32-22)17-8-4-3-5-9-17)25-23(27)18-10-12-19(13-11-18)33(29,30)26-14-6-7-15-26/h3-5,8-13,16H,2,6-7,14-15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.597 g/mol  logS: -6.7316  SlogP: 4.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413539  Sterimol/B1: 2.50784  Sterimol/B2: 3.92204  Sterimol/B3: 4.53394
  Sterimol/B4: 12.9092  Sterimol/L: 20.0904 
 
 Surface and Volume Properties
  Accessible surface: 769.432  Positive charged surface: 443.383  Negative charged surface: 326.049  Volume: 433
  Hydrophobic surface: 629.178  Hydrophilic surface: 140.254
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.