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CHEMDIV-ZINC04076808

 MMsINC code: MMs00925004
Type: Neutral
Formula: C16H16FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCOC)-c1ccccc1F)C
InChI:   InChI=1/C16H16FN3O2S/c1-20-16-11(9-13(23-16)15(21)18-7-8-22-2)14(19-20)10-5-3-4-6-12(10)17/h3-6,9H,7-8H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.11171  SlogP: 3.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014797  Sterimol/B1: 2.00463  Sterimol/B2: 2.52723  Sterimol/B3: 3.44747
  Sterimol/B4: 9.19594  Sterimol/L: 18.126 
 
 Surface and Volume Properties
  Accessible surface: 585.42  Positive charged surface: 376.46  Negative charged surface: 203.375  Volume: 302.125
  Hydrophobic surface: 516.74  Hydrophilic surface: 68.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.