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ASINEX-ZINC01238229

 MMsINC code: MMs00233892
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   s1cc(nc1NC(=O)C1CC1)-c1cc2CCN(c2cc1)C(=O)c1ccccc1F
InChI:   InChI=1/C22H18FN3O2S/c23-17-4-2-1-3-16(17)21(28)26-10-9-15-11-14(7-8-19(15)26)18-12-29-22(24-18)25-20(27)13-5-6-13/h1-4,7-8,11-13H,5-6,9-10H2,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.963 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: 0.00739614  Sterimol/B1: 2.52975  Sterimol/B2: 2.5541  Sterimol/B3: 3.27954
  Sterimol/B4: 6.39245  Sterimol/L: 22.2665 
 
 Surface and Volume Properties
  Accessible surface: 661.716  Positive charged surface: 369.85  Negative charged surface: 291.867  Volume: 367.125
  Hydrophobic surface: 527.367  Hydrophilic surface: 134.349
 
 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.