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ASINEX-ZINC01337214

 MMsINC code: MMs00238853
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccc(NC(=O)N2CCN(CC2)c2scc(n2)-c2ccc(F)cc2)cc1
InChI:   InChI=1/C20H18ClFN4OS/c21-15-3-7-17(8-4-15)23-19(27)25-9-11-26(12-10-25)20-24-18(13-28-20)14-1-5-16(22)6-2-14/h1-8,13H,9-12H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.08861  SlogP: 4.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405674  Sterimol/B1: 2.99709  Sterimol/B2: 4.51545  Sterimol/B3: 4.84142
  Sterimol/B4: 4.98601  Sterimol/L: 21.4198 
 
 Surface and Volume Properties
  Accessible surface: 660.884  Positive charged surface: 343.712  Negative charged surface: 317.172  Volume: 364.375
  Hydrophobic surface: 602.545  Hydrophilic surface: 58.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.