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ENAMINE-ZINC03218197

 MMsINC code: MMs01311646
Type: Neutral
Formula: C21H18Cl2N2O6S2
SMILES:   Clc1c2c(sc1C(OCC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)=O)cc(Cl)cc
2
InChI:   InChI=1/C21H18Cl2N2O6S2/c22-13-1-6-16-17(11-13)32-20(19(16)23)21(27)31-12-18(26)24-14-2-4-15(5-3-14)33(28,29)25-7-9-30-10-8-25/h1-6,11H,7-10,12H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.421 g/mol  logS: -7.09001  SlogP: 4.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208287  Sterimol/B1: 3.63542  Sterimol/B2: 4.08415  Sterimol/B3: 4.6532
  Sterimol/B4: 5.63105  Sterimol/L: 23.4279 
 
 Surface and Volume Properties
  Accessible surface: 765.448  Positive charged surface: 381.646  Negative charged surface: 378.658  Volume: 424.25
  Hydrophobic surface: 620.238  Hydrophilic surface: 145.21
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.