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PUBCHEM-ZINC06438479

 MMsINC code: MMs03728949
Type: Neutral
Formula: C19H13F3N3OS+
SMILES:   s1cc[n+]2cc([nH]c12)-c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
InChI:   InChI=1/C19H12F3N3OS/c20-19(21,22)15-4-2-1-3-14(15)17(26)23-13-7-5-12(6-8-13)16-11-25-9-10-27-18(25)24-16/h1-11H,(H,23,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.393 g/mol  logS: -6.81129  SlogP: 5.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133239  Sterimol/B1: 2.097  Sterimol/B2: 2.81988  Sterimol/B3: 3.89214
  Sterimol/B4: 6.18531  Sterimol/L: 19.9488 
 
 Surface and Volume Properties
  Accessible surface: 591.147  Positive charged surface: 289.902  Negative charged surface: 301.245  Volume: 323.5
  Hydrophobic surface: 420.16  Hydrophilic surface: 170.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.