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IBS-ZINC00721331

 MMsINC code: MMs01757597
Type: Neutral
Formula: C14H13F6N3OS
SMILES:   S1CCN=C1NC(NC(=O)Cc1ccccc1)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C14H13F6N3OS/c15-13(16,17)12(14(18,19)20,23-11-21-6-7-25-11)22-10(24)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.332 g/mol  logS: -5.27844  SlogP: 3.69837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145359  Sterimol/B1: 2.75707  Sterimol/B2: 4.26134  Sterimol/B3: 5.20399
  Sterimol/B4: 5.53762  Sterimol/L: 13.3227 
 
 Surface and Volume Properties
  Accessible surface: 525.18  Positive charged surface: 257.051  Negative charged surface: 268.129  Volume: 288.875
  Hydrophobic surface: 307.003  Hydrophilic surface: 218.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.