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CHEMBLOCK-ZINC04625517

 MMsINC code: MMs00565351
Type: Neutral
Formula: C13H10ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc3[nH]ncc3cc2)cc1
InChI:   InChI=1/C13H10ClN3O2S/c14-10-2-5-12(6-3-10)20(18,19)17-11-4-1-9-8-15-16-13(9)7-11/h1-8,17H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.761 g/mol  logS: -4.06373  SlogP: 3.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223417  Sterimol/B1: 3.20468  Sterimol/B2: 4.57016  Sterimol/B3: 4.58512
  Sterimol/B4: 5.84827  Sterimol/L: 12.4454 
 
 Surface and Volume Properties
  Accessible surface: 481.57  Positive charged surface: 226.573  Negative charged surface: 250.139  Volume: 252
  Hydrophobic surface: 341.257  Hydrophilic surface: 140.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.