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ENAMINE-ZINC06421026

 MMsINC code: MMs01663081
Type: Neutral
Formula: C17H14F3NO3S
SMILES:   s1cccc1CNC(=O)COC(=O)\C=C\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H14F3NO3S/c18-17(19,20)13-4-1-3-12(9-13)6-7-16(23)24-11-15(22)21-10-14-5-2-8-25-14/h1-9H,10-11H2,(H,21,22)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.363 g/mol  logS: -5.07612  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131216  Sterimol/B1: 2.56063  Sterimol/B2: 3.35907  Sterimol/B3: 3.84705
  Sterimol/B4: 5.72819  Sterimol/L: 21.6263 
 
 Surface and Volume Properties
  Accessible surface: 624.873  Positive charged surface: 266.272  Negative charged surface: 358.601  Volume: 310.5
  Hydrophobic surface: 423.397  Hydrophilic surface: 201.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.