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ENAMINE-ZINC02638086

 MMsINC code: MMs01267009
Type: Neutral
Formula: C17H14FN3O3S
SMILES:   S(C)C=1NC(=O)c2c(nc(cc2C(OCC)=O)-c2ccc(F)cc2)N=1
InChI:   InChI=1/C17H14FN3O3S/c1-3-24-16(23)11-8-12(9-4-6-10(18)7-5-9)19-14-13(11)15(22)21-17(20-14)25-2/h4-8H,3H2,1-2H3,(H,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.381 g/mol  logS: -5.69151  SlogP: 3.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032713  Sterimol/B1: 2.49852  Sterimol/B2: 4.17211  Sterimol/B3: 7.00197
  Sterimol/B4: 7.72749  Sterimol/L: 15.1005 
 
 Surface and Volume Properties
  Accessible surface: 600.693  Positive charged surface: 335.665  Negative charged surface: 259.345  Volume: 310.125
  Hydrophobic surface: 405.501  Hydrophilic surface: 195.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.