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ENAMINE-ZINC03307519

 MMsINC code: MMs01362035
Type: Neutral
Formula: C21H16ClN3O5S2
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(OCC(=O)Nc1sccc1C#N)=O
InChI:   InChI=1/C21H16ClN3O5S2/c1-25(15-5-3-2-4-6-15)32(28,29)16-7-8-18(22)17(11-16)21(27)30-13-19(26)24-20-14(12-23)9-10-31-20/h2-11H,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=111.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.96 g/mol  logS: -6.55069  SlogP: 3.89378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306972  Sterimol/B1: 2.99397  Sterimol/B2: 3.50874  Sterimol/B3: 4.41529
  Sterimol/B4: 9.2122  Sterimol/L: 20.4614 
 
 Surface and Volume Properties
  Accessible surface: 731.582  Positive charged surface: 348.911  Negative charged surface: 382.671  Volume: 410.75
  Hydrophobic surface: 530.036  Hydrophilic surface: 201.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.