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ASINEX-ZINC00790170

 MMsINC code: MMs00164621
Type: Neutral
Formula: C19H12Cl2FN5OS
SMILES:   Clc1cc(NC(=O)CSc2ncnc3n(ncc23)-c2ccc(Cl)cc2)ccc1F
InChI:   InChI=1/C19H12Cl2FN5OS/c20-11-1-4-13(5-2-11)27-18-14(8-25-27)19(24-10-23-18)29-9-17(28)26-12-3-6-16(22)15(21)7-12/h1-8,10H,9H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.309 g/mol  logS: -8.14548  SlogP: 4.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820164  Sterimol/B1: 2.52513  Sterimol/B2: 2.87321  Sterimol/B3: 3.30461
  Sterimol/B4: 5.80487  Sterimol/L: 23.2301 
 
 Surface and Volume Properties
  Accessible surface: 680.735  Positive charged surface: 323.468  Negative charged surface: 351.89  Volume: 364.125
  Hydrophobic surface: 545.409  Hydrophilic surface: 135.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.