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ENAMINE-ZINC03560241

 MMsINC code: MMs01508563
Type: Neutral
Formula: C16H10ClF2NO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2OC(F)F)\C#N)cc1
InChI:   InChI=1/C16H10ClF2NO3S/c17-12-5-7-13(8-6-12)24(21,22)14(10-20)9-11-3-1-2-4-15(11)23-16(18)19/h1-9,16H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.775 g/mol  logS: -5.11075  SlogP: 4.69968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945702  Sterimol/B1: 2.53468  Sterimol/B2: 3.9249  Sterimol/B3: 4.50981
  Sterimol/B4: 7.00095  Sterimol/L: 15.7229 
 
 Surface and Volume Properties
  Accessible surface: 546.435  Positive charged surface: 206.47  Negative charged surface: 339.965  Volume: 293.875
  Hydrophobic surface: 359.309  Hydrophilic surface: 187.126
 
 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.