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NANOSIN-ZINC01509330

 MMsINC code: MMs02196218
Type: Neutral
Formula: C7H7ClO2S
SMILES:   Clc1ccccc1S(=O)(=O)C
InChI:   InChI=1/C7H7ClO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.65 g/mol  logS: -2.25986  SlogP: 1.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113355  Sterimol/B1: 2.40793  Sterimol/B2: 3.97837  Sterimol/B3: 4.24632
  Sterimol/B4: 4.40252  Sterimol/L: 10.3399 
 
 Surface and Volume Properties
  Accessible surface: 335.039  Positive charged surface: 134.605  Negative charged surface: 200.434  Volume: 153.375
  Hydrophobic surface: 272.973  Hydrophilic surface: 62.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.