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PUBCHEM-ZINC06587481

 MMsINC code: MMs03809990
Type: Neutral
Formula: C20H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/C2=Cc3c(OC2C)c(OC)ccc3)\C#N)cc1
InChI:   InChI=1/C20H16ClNO4S/c1-13-15(10-14-4-3-5-19(25-2)20(14)26-13)11-18(12-22)27(23,24)17-8-6-16(21)7-9-17/h3-11,13H,1-2H3/b18-11-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=118.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.87 g/mol  logS: -6.06872  SlogP: 4.39428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129412  Sterimol/B1: 2.07778  Sterimol/B2: 4.75049  Sterimol/B3: 6.75591
  Sterimol/B4: 6.83443  Sterimol/L: 14.3946 
 
 Surface and Volume Properties
  Accessible surface: 608.767  Positive charged surface: 310.306  Negative charged surface: 298.461  Volume: 350.5
  Hydrophobic surface: 468.873  Hydrophilic surface: 139.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.