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PUBCHEM-ZINC04869084

 MMsINC code: MMs03180055
Type: Neutral
Formula: C17H20ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C
InChI:   InChI=1/C17H20ClN3O3S/c1-4-21(5-2)25(23,24)14-8-6-12(3)15(10-14)17(22)20-16-9-7-13(18)11-19-16/h6-11H,4-5H2,1-3H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -4.18418  SlogP: 3.32622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562828  Sterimol/B1: 2.28376  Sterimol/B2: 3.09158  Sterimol/B3: 5.49613
  Sterimol/B4: 7.8279  Sterimol/L: 18.3436 
 
 Surface and Volume Properties
  Accessible surface: 609.243  Positive charged surface: 339.7  Negative charged surface: 269.543  Volume: 341.625
  Hydrophobic surface: 480.201  Hydrophilic surface: 129.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.