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PUBCHEM-ZINC06352464

 MMsINC code: MMs03682033
Type: Neutral
Formula: C14H10F3N3O2S2
SMILES:   s1cccc1-c1n[nH]c(NS(=O)(=O)c2cc(ccc2)C(F)(F)F)c1
InChI:   InChI=1/C14H10F3N3O2S2/c15-14(16,17)9-3-1-4-10(7-9)24(21,22)20-13-8-11(18-19-13)12-5-2-6-23-12/h1-8H,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.379 g/mol  logS: -4.8683  SlogP: 4.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133768  Sterimol/B1: 2.42252  Sterimol/B2: 3.83722  Sterimol/B3: 5.76817
  Sterimol/B4: 5.88003  Sterimol/L: 15.2451 
 
 Surface and Volume Properties
  Accessible surface: 546.852  Positive charged surface: 195.602  Negative charged surface: 351.25  Volume: 285.25
  Hydrophobic surface: 316.761  Hydrophilic surface: 230.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.