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ENAMINE-ZINC03273551

 MMsINC code: MMs01344042
Type: Neutral
Formula: C20H24N2O5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H24N2O5S2/c1-4-27-20(24)18-15-6-5-7-16(15)28-19(18)21-17(23)12-22(3)29(25,26)14-10-8-13(2)9-11-14/h8-11H,4-7,12H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -5.01633  SlogP: 2.98106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844293  Sterimol/B1: 2.89311  Sterimol/B2: 3.80216  Sterimol/B3: 4.0409
  Sterimol/B4: 9.2162  Sterimol/L: 15.7061 
 
 Surface and Volume Properties
  Accessible surface: 698.826  Positive charged surface: 467.257  Negative charged surface: 231.569  Volume: 390.75
  Hydrophobic surface: 563.784  Hydrophilic surface: 135.042
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.