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AURORAFEINCHEMIE-ZINC05901873

 MMsINC code: MMs00476587
Type: Neutral
Formula: C18H17F3N2O2S
SMILES:   s1cccc1CNC(=O)C(N\C=C\C(=O)C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C18H17F3N2O2S/c19-18(20,21)16(24)8-9-22-15(11-13-5-2-1-3-6-13)17(25)23-12-14-7-4-10-26-14/h1-10,15,22H,11-12H2,(H,23,25)/b9-8+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.406 g/mol  logS: -4.6209  SlogP: 3.89657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564183  Sterimol/B1: 2.44207  Sterimol/B2: 3.41196  Sterimol/B3: 3.95571
  Sterimol/B4: 7.98201  Sterimol/L: 17.6141 
 
 Surface and Volume Properties
  Accessible surface: 617.471  Positive charged surface: 270.213  Negative charged surface: 347.258  Volume: 331.25
  Hydrophobic surface: 428.17  Hydrophilic surface: 189.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00476588
AURORAFEINCHEMIE-ZINC05901873