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PUBCHEM-ZINC06793547

 MMsINC code: MMs03861673
Type: Neutral
Formula: C19H18Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1CSC1=NCCN1C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H18Cl2N2O2S/c1-25-16-6-2-13(3-7-16)10-18(24)23-9-8-22-19(23)26-12-14-4-5-15(20)11-17(14)21/h2-7,11H,8-10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.337 g/mol  logS: -6.45211  SlogP: 4.94247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910437  Sterimol/B1: 4.20342  Sterimol/B2: 4.71575  Sterimol/B3: 5.16596
  Sterimol/B4: 8.48795  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 665.198  Positive charged surface: 384.346  Negative charged surface: 280.852  Volume: 359.875
  Hydrophobic surface: 597.489  Hydrophilic surface: 67.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.