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ENAMINE-ZINC04536107

 MMsINC code: MMs01546385
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   S1\C(=N/S(=O)(=O)c2ccccc2)\N(CC)C(=O)C1CC(=O)Nc1ccccc1
InChI:   InChI=1/C19H19N3O4S2/c1-2-22-18(24)16(13-17(23)20-14-9-5-3-6-10-14)27-19(22)21-28(25,26)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,20,23)/b21-19-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.58839  SlogP: 2.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651414  Sterimol/B1: 2.1054  Sterimol/B2: 3.55625  Sterimol/B3: 4.23184
  Sterimol/B4: 8.55456  Sterimol/L: 18.8809 
 
 Surface and Volume Properties
  Accessible surface: 679.301  Positive charged surface: 369.154  Negative charged surface: 310.147  Volume: 366.75
  Hydrophobic surface: 514.487  Hydrophilic surface: 164.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.