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ENAMINE-ZINC02617913

 MMsINC code: MMs01253579
Type: Neutral
Formula: C21H19N3O5S2
SMILES:   s1cccc1\C=C\C(=O)NNC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1
InChI:   InChI=1/C21H19N3O5S2/c1-29-19-10-3-2-9-18(19)24-31(27,28)17-8-4-6-15(14-17)21(26)23-22-20(25)12-11-16-7-5-13-30-16/h2-14,24H,1H3,(H,22,25)(H,23,26)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.531 g/mol  logS: -5.60811  SlogP: 3.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728308  Sterimol/B1: 2.21294  Sterimol/B2: 3.74921  Sterimol/B3: 7.26176
  Sterimol/B4: 7.32324  Sterimol/L: 20.1796 
 
 Surface and Volume Properties
  Accessible surface: 720.679  Positive charged surface: 364.635  Negative charged surface: 356.045  Volume: 395.75
  Hydrophobic surface: 538.788  Hydrophilic surface: 181.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.