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PUBCHEM-ZINC04753389

 MMsINC code: MMs03166335
Type: Neutral
Formula: C18H19Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CC(=O)Nc1sccn1)C1CCCCC1
InChI:   InChI=1/C18H19Cl2N3O2S/c19-14-7-6-12(10-15(14)20)17(25)23(13-4-2-1-3-5-13)11-16(24)22-18-21-8-9-26-18/h6-10,13H,1-5,11H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.341 g/mol  logS: -5.83254  SlogP: 4.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146833  Sterimol/B1: 3.12451  Sterimol/B2: 5.21787  Sterimol/B3: 5.24403
  Sterimol/B4: 6.83448  Sterimol/L: 16.9997 
 
 Surface and Volume Properties
  Accessible surface: 617.687  Positive charged surface: 320.915  Negative charged surface: 296.772  Volume: 355
  Hydrophobic surface: 525.327  Hydrophilic surface: 92.36
 
 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.