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PUBCHEM-ZINC04892213

 MMsINC code: MMs03182073
Type: Neutral
Formula: C16H15Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)N(CC1CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H15Cl2N3O2S/c17-11-3-4-12(13(18)7-11)15(23)21(8-10-1-2-10)9-14(22)20-16-19-5-6-24-16/h3-7,10H,1-2,8-9H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.287 g/mol  logS: -4.99011  SlogP: 3.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124743  Sterimol/B1: 2.51285  Sterimol/B2: 2.85439  Sterimol/B3: 6.33439
  Sterimol/B4: 8.16365  Sterimol/L: 16.9807 
 
 Surface and Volume Properties
  Accessible surface: 607.339  Positive charged surface: 300.8  Negative charged surface: 306.539  Volume: 327.625
  Hydrophobic surface: 476.345  Hydrophilic surface: 130.994
 
 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.