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ASINEX-ZINC00182376

 MMsINC code: MMs00086639
Type: Neutral
Formula: C13H14ClN3O3S
SMILES:   Clc1c(nc(nc1OC)NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C13H14ClN3O3S/c1-8-4-6-10(7-5-8)21(18,19)17-13-15-9(2)11(14)12(16-13)20-3/h4-7H,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.33045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.792 g/mol  logS: -4.43456  SlogP: 2.55624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234352  Sterimol/B1: 2.22224  Sterimol/B2: 4.57103  Sterimol/B3: 4.83886
  Sterimol/B4: 6.77545  Sterimol/L: 13.7978 
 
 Surface and Volume Properties
  Accessible surface: 527.372  Positive charged surface: 298.579  Negative charged surface: 228.793  Volume: 274
  Hydrophobic surface: 412.771  Hydrophilic surface: 114.601
 
 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.