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PUBCHEM-ZINC06438614

MMsINC code: MMs03729064

Type: Neutral
Formula: C17H11ClF3NO3S
SMILES:   Clc1ccc(cc1C(F)(F)F)-c1oc(cc1)\C=C/1\SC(=O)N(CC)C\1=O
InChI:   InChI=1/C17H11ClF3NO3S/c1-2-22-15(23)14(26-16(22)24)8-10-4-6-13(25-10)9-3-5-12(18)11(7-9)17(19,20)21/h3-8H,2H2,1H3/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.792 g/mol  logS: -7.24947  SlogP: 5.9865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187444  Sterimol/B1: 2.04317  Sterimol/B2: 3.59066  Sterimol/B3: 4.07999
  Sterimol/B4: 6.8764  Sterimol/L: 17.3338 
 
 Surface and Volume Properties
  Accessible surface: 581.014  Positive charged surface: 234.339  Negative charged surface: 346.675  Volume: 315.25
  Hydrophobic surface: 365.162  Hydrophilic surface: 215.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.