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ENAMINE-ZINC03391006

 MMsINC code: MMs01413491
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)N1CCc2c(C1)cccc2)=O
InChI:   InChI=1/C22H24N2O5S/c25-21(23-13-10-17-6-1-2-7-19(17)15-23)16-29-22(26)18-8-5-9-20(14-18)30(27,28)24-11-3-4-12-24/h1-2,5-9,14H,3-4,10-13,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6649 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: 0.0432881  Sterimol/B1: 3.26059  Sterimol/B2: 3.5347  Sterimol/B3: 4.99509
  Sterimol/B4: 6.75981  Sterimol/L: 20.4902 
 
 Surface and Volume Properties
  Accessible surface: 707.281  Positive charged surface: 440.877  Negative charged surface: 266.404  Volume: 392.375
  Hydrophobic surface: 575.543  Hydrophilic surface: 131.738
 
 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.