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ASINEX-ZINC00778611

 MMsINC code: MMs00158202
Type: Neutral
Formula: C18H16FN3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)c2ccc(F)cc2)c2c1cccc2
InChI:   InChI=1/C18H16FN3O3S/c19-14-7-5-13(6-8-14)18(23)22-11-9-21(10-12-22)17-15-3-1-2-4-16(15)26(24,25)20-17/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -4.19954  SlogP: 1.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779144  Sterimol/B1: 2.41176  Sterimol/B2: 3.23545  Sterimol/B3: 4.09166
  Sterimol/B4: 7.3111  Sterimol/L: 15.3789 
 
 Surface and Volume Properties
  Accessible surface: 575.288  Positive charged surface: 297.217  Negative charged surface: 278.071  Volume: 316.25
  Hydrophobic surface: 426.58  Hydrophilic surface: 148.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.