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PUBCHEM-ZINC00382827

 MMsINC code: MMs02668069
Type: Neutral
Formula: C14H9ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC=2OC(=O)c3c(N=2)cccc3)cc1
InChI:   InChI=1/C14H9ClN2O4S/c15-9-5-7-10(8-6-9)22(19,20)17-14-16-12-4-2-1-3-11(12)13(18)21-14/h1-8H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.03259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.755 g/mol  logS: -5.36972  SlogP: 2.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160774  Sterimol/B1: 3.98972  Sterimol/B2: 4.50277  Sterimol/B3: 4.51006
  Sterimol/B4: 5.72313  Sterimol/L: 12.8501 
 
 Surface and Volume Properties
  Accessible surface: 500.383  Positive charged surface: 201.301  Negative charged surface: 299.082  Volume: 266
  Hydrophobic surface: 338.668  Hydrophilic surface: 161.715
 
 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.