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ENAMINE-ZINC03614179

 MMsINC code: MMs01524842
Type: Neutral
Formula: C21H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C21H27N3O4S2/c1-15(2)19(22-20(25)17-8-6-16(3)7-9-17)21(26)23-10-12-24(13-11-23)30(27,28)18-5-4-14-29-18/h4-9,14-15,19H,10-13H2,1-3H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -4.62401  SlogP: 2.34402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464182  Sterimol/B1: 3.57859  Sterimol/B2: 3.58667  Sterimol/B3: 4.39459
  Sterimol/B4: 5.93219  Sterimol/L: 21.4758 
 
 Surface and Volume Properties
  Accessible surface: 700.941  Positive charged surface: 391.075  Negative charged surface: 309.866  Volume: 406.75
  Hydrophobic surface: 564.96  Hydrophilic surface: 135.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.