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ENAMINE-ZINC03564432

 MMsINC code: MMs01510645
Type: Neutral
Formula: C21H22N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C21H22N2O6S/c1-3-22(4-2)30(27,28)16-9-7-8-15(14-16)21(26)29-13-12-23-19(24)17-10-5-6-11-18(17)20(23)25/h5-11,14H,3-4,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -4.67878  SlogP: 2.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478331  Sterimol/B1: 2.97426  Sterimol/B2: 3.40252  Sterimol/B3: 4.71541
  Sterimol/B4: 7.28022  Sterimol/L: 18.8949 
 
 Surface and Volume Properties
  Accessible surface: 675.811  Positive charged surface: 393.363  Negative charged surface: 282.449  Volume: 388.25
  Hydrophobic surface: 484.587  Hydrophilic surface: 191.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.