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ASINEX-ZINC00929215

 MMsINC code: MMs00223919
Type: Neutral
Formula: C19H18FN3O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1C)COc1cc(OC)ccc1
InChI:   InChI=1/C19H18FN3O3S/c1-23-18(11-26-16-5-3-4-15(10-16)25-2)21-22-19(23)27-12-17(24)13-6-8-14(20)9-7-13/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.59524  SlogP: 4.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03434  Sterimol/B1: 2.38421  Sterimol/B2: 2.88717  Sterimol/B3: 4.30313
  Sterimol/B4: 6.67567  Sterimol/L: 21.8975 
 
 Surface and Volume Properties
  Accessible surface: 655.725  Positive charged surface: 390.406  Negative charged surface: 265.319  Volume: 348.875
  Hydrophobic surface: 527.17  Hydrophilic surface: 128.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.