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PUBCHEM-ZINC05569972

 MMsINC code: MMs03309838
Type: Neutral
Formula: C9H6ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)\C=C\C#N)cc1
InChI:   InChI=1/C9H6ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h1-5,7H/b7-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.671 g/mol  logS: -2.9098  SlogP: 2.15098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141339  Sterimol/B1: 2.53959  Sterimol/B2: 3.84545  Sterimol/B3: 4.05766
  Sterimol/B4: 5.13039  Sterimol/L: 13.4214 
 
 Surface and Volume Properties
  Accessible surface: 403.155  Positive charged surface: 142.465  Negative charged surface: 260.69  Volume: 185
  Hydrophobic surface: 258.649  Hydrophilic surface: 144.506
 
 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.