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ASINEX-ZINC01355525

 MMsINC code: MMs00244091
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   s1cc(nc1NC(=O)C1CC1)-c1cc2CCN(c2cc1)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H18FN3O2S/c23-17-6-3-14(4-7-17)21(28)26-10-9-16-11-15(5-8-19(16)26)18-12-29-22(24-18)25-20(27)13-1-2-13/h3-8,11-13H,1-2,9-10H2,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -6.10523  SlogP: 4.50057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736932  Sterimol/B1: 2.57994  Sterimol/B2: 3.22223  Sterimol/B3: 3.62195
  Sterimol/B4: 5.3061  Sterimol/L: 22.5271 
 
 Surface and Volume Properties
  Accessible surface: 668.003  Positive charged surface: 363.436  Negative charged surface: 304.567  Volume: 366.375
  Hydrophobic surface: 526.763  Hydrophilic surface: 141.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.