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ACROSORGANICS-ZINC00153541

 MMsINC code: MMs00004735
Type: Neutral
Formula: C8H6ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)CC#N)cc1
InChI:   InChI=1/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.66 g/mol  logS: -2.63723  SlogP: 1.63728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931618  Sterimol/B1: 2.42095  Sterimol/B2: 3.04983  Sterimol/B3: 3.07723
  Sterimol/B4: 4.81666  Sterimol/L: 13.5068 
 
 Surface and Volume Properties
  Accessible surface: 379.141  Positive charged surface: 142.252  Negative charged surface: 236.889  Volume: 173.125
  Hydrophobic surface: 240.095  Hydrophilic surface: 139.046
 
 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.