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ENAMINE-ZINC03489023

 MMsINC code: MMs01470111
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)Nc1cc(C)c(cc1)C)=O)c1ccccc1
InChI:   InChI=1/C21H26N2O5S/c1-14(2)20(23-29(26,27)18-8-6-5-7-9-18)21(25)28-13-19(24)22-17-11-10-15(3)16(4)12-17/h5-12,14,20,23H,13H2,1-4H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -5.30605  SlogP: 2.78824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552319  Sterimol/B1: 3.47716  Sterimol/B2: 3.9386  Sterimol/B3: 5.31284
  Sterimol/B4: 6.61014  Sterimol/L: 20.0782 
 
 Surface and Volume Properties
  Accessible surface: 704.799  Positive charged surface: 407.059  Negative charged surface: 297.74  Volume: 391.75
  Hydrophobic surface: 531.82  Hydrophilic surface: 172.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.