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PUBCHEM-ZINC02150179

 MMsINC code: MMs02876978
Type: Neutral
Formula: C15H7ClF6N2O2S
SMILES:   Clc1cc(ccc1S(=O)(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
InChI:   InChI=1/C15H7ClF6N2O2S/c16-12-3-8(7-23)1-2-13(12)27(25,26)24-11-5-9(14(17,18)19)4-10(6-11)15(20,21)22/h1-6,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.74 g/mol  logS: -6.24504  SlogP: 5.67308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344157  Sterimol/B1: 3.625  Sterimol/B2: 3.7086  Sterimol/B3: 6.02517
  Sterimol/B4: 6.50997  Sterimol/L: 12.48 
 
 Surface and Volume Properties
  Accessible surface: 553.742  Positive charged surface: 143.281  Negative charged surface: 410.461  Volume: 298.625
  Hydrophobic surface: 201.489  Hydrophilic surface: 352.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.