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PUBCHEM-ZINC00961139

 MMsINC code: MMs02744722
Type: Neutral
Formula: C13H19Cl2N3O2S
SMILES:   ClC(Cl)C(=O)N(Cc1scc(n1)C(=O)NC(C)C)C(C)C
InChI:   InChI=1/C13H19Cl2N3O2S/c1-7(2)16-12(19)9-6-21-10(17-9)5-18(8(3)4)13(20)11(14)15/h6-8,11H,5H2,1-4H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.286 g/mol  logS: -3.14565  SlogP: 3.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984489  Sterimol/B1: 2.0897  Sterimol/B2: 5.27393  Sterimol/B3: 5.44406
  Sterimol/B4: 5.89873  Sterimol/L: 15.061 
 
 Surface and Volume Properties
  Accessible surface: 537.909  Positive charged surface: 282.011  Negative charged surface: 255.898  Volume: 308.25
  Hydrophobic surface: 309.52  Hydrophilic surface: 228.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.