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ASINEX-ZINC04967123

 MMsINC code: MMs00415959
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccc(cc1)-c1nc(sc1)N1CCN(CC1)C(=O)Nc1cc(F)ccc1
InChI:   InChI=1/C20H18ClFN4OS/c21-15-6-4-14(5-7-15)18-13-28-20(24-18)26-10-8-25(9-11-26)19(27)23-17-3-1-2-16(22)12-17/h1-7,12-13H,8-11H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.837 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: 0.0336708  Sterimol/B1: 2.35802  Sterimol/B2: 2.58642  Sterimol/B3: 4.64859
  Sterimol/B4: 6.93361  Sterimol/L: 21.1155 
 
 Surface and Volume Properties
  Accessible surface: 655.118  Positive charged surface: 340.767  Negative charged surface: 314.351  Volume: 362.875
  Hydrophobic surface: 596.138  Hydrophilic surface: 58.98
 
 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.