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ASINEX-ZINC04967125

 MMsINC code: MMs00415961
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccc(cc1)-c1nc(sc1)N1CCN(CC1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H18ClFN4OS/c21-15-7-5-14(6-8-15)18-13-28-20(24-18)26-11-9-25(10-12-26)19(27)23-17-4-2-1-3-16(17)22/h1-8,13H,9-12H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.158 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: 0.0326101  Sterimol/B1: 2.097  Sterimol/B2: 4.53986  Sterimol/B3: 4.79747
  Sterimol/B4: 5.11085  Sterimol/L: 21.322 
 
 Surface and Volume Properties
  Accessible surface: 657.214  Positive charged surface: 344.849  Negative charged surface: 312.365  Volume: 365.125
  Hydrophobic surface: 601.937  Hydrophilic surface: 55.277
 
 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.