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ENAMINE-ZINC07007623

 MMsINC code: MMs01720181
Type: Neutral
Formula: C16H14F3N3O3S
SMILES:   S(Cc1c2c(oc1C(OCC)=O)cccc2)c1nnc(n1C)C(F)(F)F
InChI:   InChI=1/C16H14F3N3O3S/c1-3-24-13(23)12-10(9-6-4-5-7-11(9)25-12)8-26-15-21-20-14(22(15)2)16(17,18)19/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.366 g/mol  logS: -6.46399  SlogP: 4.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698017  Sterimol/B1: 2.557  Sterimol/B2: 3.58441  Sterimol/B3: 3.81049
  Sterimol/B4: 11.5424  Sterimol/L: 15.0397 
 
 Surface and Volume Properties
  Accessible surface: 612.365  Positive charged surface: 329.493  Negative charged surface: 278.08  Volume: 315.625
  Hydrophobic surface: 376.487  Hydrophilic surface: 235.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.