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ASINEX-ZINC04814639

 MMsINC code: MMs00372554
Type: Neutral
Formula: C19H18FN3O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1C)COc1ccccc1OC
InChI:   InChI=1/C19H18FN3O3S/c1-23-18(11-26-17-6-4-3-5-16(17)25-2)21-22-19(23)27-12-15(24)13-7-9-14(20)10-8-13/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.906 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: 0.0488919  Sterimol/B1: 2.33361  Sterimol/B2: 2.56681  Sterimol/B3: 5.73262
  Sterimol/B4: 7.39502  Sterimol/L: 20.9763 
 
 Surface and Volume Properties
  Accessible surface: 655.012  Positive charged surface: 391.837  Negative charged surface: 263.175  Volume: 348.125
  Hydrophobic surface: 529.723  Hydrophilic surface: 125.289
 
 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.