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PUBCHEM-ZINC04952819

 MMsINC code: MMs03185874
Type: Neutral
Formula: C16H15Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CC1CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H15Cl2N3O2S/c17-12-5-11(6-13(18)7-12)15(23)21(8-10-1-2-10)9-14(22)20-16-19-3-4-24-16/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)=135.863 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: 0.0940232  Sterimol/B1: 2.49369  Sterimol/B2: 3.3013  Sterimol/B3: 4.61077
  Sterimol/B4: 10.0207  Sterimol/L: 15.0606 
 
 Surface and Volume Properties
  Accessible surface: 593.944  Positive charged surface: 287.993  Negative charged surface: 305.951  Volume: 325.875
  Hydrophobic surface: 478.373  Hydrophilic surface: 115.571
 
 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.