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NANOSIN-ZINC03108227

 MMsINC code: MMs02202671
Type: Neutral
Formula: C8H7ClO3S
SMILES:   Clc1ccc(OS(=O)(=O)C=C)cc1
InChI:   InChI=1/C8H7ClO3S/c1-2-13(10,11)12-8-5-3-7(9)4-6-8/h2-6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.66 g/mol  logS: -2.65562  SlogP: 2.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540443  Sterimol/B1: 2.81256  Sterimol/B2: 3.04406  Sterimol/B3: 3.24516
  Sterimol/B4: 4.60514  Sterimol/L: 12.2114 
 
 Surface and Volume Properties
  Accessible surface: 379.357  Positive charged surface: 135.908  Negative charged surface: 243.449  Volume: 174.75
  Hydrophobic surface: 264.663  Hydrophilic surface: 114.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.