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PUBCHEM-ZINC01968032

 MMsINC code: MMs02835459
Type: Neutral
Formula: C19H18ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OCCCC)ccc2)\C#N)cc1
InChI:   InChI=1/C19H18ClNO3S/c1-2-3-11-24-17-6-4-5-15(12-17)13-19(14-21)25(22,23)18-9-7-16(20)8-10-18/h4-10,12-13H,2-3,11H2,1H3/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -6.07108  SlogP: 4.85728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599655  Sterimol/B1: 4.04112  Sterimol/B2: 4.20955  Sterimol/B3: 4.26924
  Sterimol/B4: 8.46287  Sterimol/L: 16.8207 
 
 Surface and Volume Properties
  Accessible surface: 643.364  Positive charged surface: 318.057  Negative charged surface: 325.307  Volume: 344.125
  Hydrophobic surface: 510.686  Hydrophilic surface: 132.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.