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PUBCHEM-ZINC05983619

 MMsINC code: MMs03476797
Type: Neutral
Formula: C17H12ClN3O3S2
SMILES:   Clc1cc2Sc3n(S(=O)(=O)c2cc1C(=O)Nc1ccc(cc1)C)ccn3
InChI:   InChI=1/C17H12ClN3O3S2/c1-10-2-4-11(5-3-10)20-16(22)12-8-15-14(9-13(12)18)25-17-19-6-7-21(17)26(15,23)24/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.886 g/mol  logS: -6.31405  SlogP: 3.79882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158077  Sterimol/B1: 2.80544  Sterimol/B2: 3.75058  Sterimol/B3: 3.96189
  Sterimol/B4: 6.58791  Sterimol/L: 18.7299 
 
 Surface and Volume Properties
  Accessible surface: 598.693  Positive charged surface: 269.108  Negative charged surface: 329.585  Volume: 325.75
  Hydrophobic surface: 454.319  Hydrophilic surface: 144.374
 
 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.