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CHEMBRIDGE-ZINC04841325

 MMsINC code: MMs00798500
Type: Neutral
Formula: C17H15FN4O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1C)CNC(=O)c1occc1
InChI:   InChI=1/C17H15FN4O3S/c1-22-15(9-19-16(24)14-3-2-8-25-14)20-21-17(22)26-10-13(23)11-4-6-12(18)7-5-11/h2-8H,9-10H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -5.39218  SlogP: 3.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460831  Sterimol/B1: 2.49484  Sterimol/B2: 2.65816  Sterimol/B3: 4.8384
  Sterimol/B4: 7.24505  Sterimol/L: 20.5796 
 
 Surface and Volume Properties
  Accessible surface: 628.312  Positive charged surface: 330.585  Negative charged surface: 297.726  Volume: 327.125
  Hydrophobic surface: 459.104  Hydrophilic surface: 169.208
 
 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.