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IBS-ZINC02393434

 MMsINC code: MMs01849401
Type: Neutral
Formula: C19H13FN4O3S
SMILES:   S\1c2n(nc(n2)-c2ccc(F)cc2)C(=O)/C/1=C\c1ccc(OCC(=O)N)cc1
InChI:   InChI=1/C19H13FN4O3S/c20-13-5-3-12(4-6-13)17-22-19-24(23-17)18(26)15(28-19)9-11-1-7-14(8-2-11)27-10-16(21)25/h1-9H,10H2,(H2,21,25)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.402 g/mol  logS: -7.08982  SlogP: 2.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145193  Sterimol/B1: 2.28751  Sterimol/B2: 3.84021  Sterimol/B3: 4.86635
  Sterimol/B4: 5.69922  Sterimol/L: 21.0161 
 
 Surface and Volume Properties
  Accessible surface: 644.665  Positive charged surface: 327.235  Negative charged surface: 317.43  Volume: 334.25
  Hydrophobic surface: 442.682  Hydrophilic surface: 201.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.