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ENAMINE-ZINC03239512

 MMsINC code: MMs01323907
Type: Neutral
Formula: C20H19N3O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NNC(=C)c1ccc(OC)cc1
InChI:   InChI=1/C20H19N3O4S2/c1-14(15-7-11-18(27-2)12-8-15)21-22-20(24)16-5-9-17(10-6-16)23-29(25,26)19-4-3-13-28-19/h3-13,21,23H,1H2,2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -5.23521  SlogP: 3.4628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694479  Sterimol/B1: 3.3296  Sterimol/B2: 4.44565  Sterimol/B3: 4.8259
  Sterimol/B4: 5.62269  Sterimol/L: 21.0557 
 
 Surface and Volume Properties
  Accessible surface: 686.94  Positive charged surface: 346.848  Negative charged surface: 340.092  Volume: 376
  Hydrophobic surface: 503.29  Hydrophilic surface: 183.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.