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ENAMINE-ZINC03168770

 MMsINC code: MMs01293559
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C20H30N2O4S/c1-14-6-5-7-15(2)22(14)20(23)18-8-10-19(11-9-18)27(24,25)21-12-16(3)26-17(4)13-21/h8-11,14-17H,5-7,12-13H2,1-4H3/t14-,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.69305  SlogP: 2.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776467  Sterimol/B1: 2.26107  Sterimol/B2: 3.74431  Sterimol/B3: 6.08289
  Sterimol/B4: 6.65205  Sterimol/L: 17.1748 
 
 Surface and Volume Properties
  Accessible surface: 649.872  Positive charged surface: 433.087  Negative charged surface: 216.785  Volume: 375.25
  Hydrophobic surface: 490.441  Hydrophilic surface: 159.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.