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ENAMINE-ZINC03434121

 MMsINC code: MMs01439431
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)N1CCc2c(C1)cccc2)=O
InChI:   InChI=1/C22H24N2O5S/c25-21(23-14-11-17-5-1-2-6-19(17)15-23)16-29-22(26)18-7-9-20(10-8-18)30(27,28)24-12-3-4-13-24/h1-2,5-10H,3-4,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.2509  SlogP: 2.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669402  Sterimol/B1: 2.59389  Sterimol/B2: 3.79837  Sterimol/B3: 5.34274
  Sterimol/B4: 6.26959  Sterimol/L: 20.1565 
 
 Surface and Volume Properties
  Accessible surface: 703.262  Positive charged surface: 437.807  Negative charged surface: 265.455  Volume: 393.625
  Hydrophobic surface: 570.721  Hydrophilic surface: 132.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.