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MAYBRIDGE-ZINC00173147

 MMsINC code: MMs02147002
Type: Neutral
Formula: C8H9ClINO2S
SMILES:   Ic1cc(Cl)ccc1S(=O)(=O)NCC
InChI:   InChI=1/C8H9ClINO2S/c1-2-11-14(12,13)8-4-3-6(9)5-7(8)10/h3-5,11H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.588 g/mol  logS: -3.27588  SlogP: 2.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195736  Sterimol/B1: 2.6428  Sterimol/B2: 3.7168  Sterimol/B3: 5.19774
  Sterimol/B4: 5.57106  Sterimol/L: 12.5297 
 
 Surface and Volume Properties
  Accessible surface: 426.387  Positive charged surface: 163.293  Negative charged surface: 263.094  Volume: 214.25
  Hydrophobic surface: 335.31  Hydrophilic surface: 91.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.