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ENAMINE-ZINC03314608

 MMsINC code: MMs01366087
Type: Neutral
Formula: C21H14Cl3N3O4S2
SMILES:   Clc1cc(NC(=O)CSc2oc3c(n2)cc(S(=O)(=O)Nc2cc(Cl)ccc2)cc3)ccc1C
l
InChI:   InChI=1/C21H14Cl3N3O4S2/c22-12-2-1-3-14(8-12)27-33(29,30)15-5-7-19-18(10-15)26-21(31-19)32-11-20(28)25-13-4-6-16(23)17(24)9-13/h1-10,27H,11H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.851 g/mol  logS: -9.49917  SlogP: 6.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488175  Sterimol/B1: 2.39018  Sterimol/B2: 3.27172  Sterimol/B3: 6.032
  Sterimol/B4: 7.41558  Sterimol/L: 22.4334 
 
 Surface and Volume Properties
  Accessible surface: 764.758  Positive charged surface: 299.401  Negative charged surface: 465.358  Volume: 425.875
  Hydrophobic surface: 560.047  Hydrophilic surface: 204.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.