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ENAMINE-ZINC01738660

 MMsINC code: MMs01243752
Type: Neutral
Formula: C20H23N3O5S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H23N3O5S2/c21-18(24)17-15-3-1-2-4-16(15)29-20(17)22-19(25)13-5-7-14(8-6-13)30(26,27)23-9-11-28-12-10-23/h5-8H,1-4,9-12H2,(H2,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.552 g/mol  logS: -4.86585  SlogP: 1.99894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366173  Sterimol/B1: 2.49886  Sterimol/B2: 3.02197  Sterimol/B3: 4.55593
  Sterimol/B4: 6.96109  Sterimol/L: 20.05 
 
 Surface and Volume Properties
  Accessible surface: 682.758  Positive charged surface: 448.593  Negative charged surface: 234.165  Volume: 387
  Hydrophobic surface: 493.533  Hydrophilic surface: 189.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.