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ASINEX-ZINC02026452

 MMsINC code: MMs00260829
Type: Neutral
Formula: C9H12ClNO3S
SMILES:   ClCCNS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C9H12ClNO3S/c1-14-8-2-4-9(5-3-8)15(12,13)11-7-6-10/h2-5,11H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.718 g/mol  logS: -2.03852  SlogP: 1.2123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101823  Sterimol/B1: 3.04905  Sterimol/B2: 3.92082  Sterimol/B3: 4.30116
  Sterimol/B4: 5.78905  Sterimol/L: 13.2629 
 
 Surface and Volume Properties
  Accessible surface: 442.909  Positive charged surface: 241.062  Negative charged surface: 201.847  Volume: 208.875
  Hydrophobic surface: 278.441  Hydrophilic surface: 164.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.