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PUBCHEM-ZINC05138943

 MMsINC code: MMs03210947
Type: Neutral
Formula: C10H9ClN4O2S
SMILES:   Clc1ncc(nc1)NS(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C10H9ClN4O2S/c11-9-5-14-10(6-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.727 g/mol  logS: -1.60813  SlogP: 1.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129  Sterimol/B1: 2.54505  Sterimol/B2: 4.49689  Sterimol/B3: 4.77347
  Sterimol/B4: 6.00156  Sterimol/L: 12.4153 
 
 Surface and Volume Properties
  Accessible surface: 451.732  Positive charged surface: 232.981  Negative charged surface: 218.75  Volume: 226.5
  Hydrophobic surface: 273.15  Hydrophilic surface: 178.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.