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PUBCHEM-ZINC05983620

 MMsINC code: MMs03476798
Type: Neutral
Formula: C16H10ClN3O3S2
SMILES:   Clc1cc2Sc3n(S(=O)(=O)c2cc1C(=O)Nc1ccccc1)ccn3
InChI:   InChI=1/C16H10ClN3O3S2/c17-12-9-13-14(25(22,23)20-7-6-18-16(20)24-13)8-11(12)15(21)19-10-4-2-1-3-5-10/h1-9H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.859 g/mol  logS: -5.84013  SlogP: 3.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242328  Sterimol/B1: 2.70894  Sterimol/B2: 3.46046  Sterimol/B3: 3.77362
  Sterimol/B4: 6.66856  Sterimol/L: 17.8404 
 
 Surface and Volume Properties
  Accessible surface: 564.417  Positive charged surface: 242.058  Negative charged surface: 322.36  Volume: 308.75
  Hydrophobic surface: 421.547  Hydrophilic surface: 142.87
 
 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.