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ASINEX-ZINC05043420

 MMsINC code: MMs00439659
Type: Neutral
Formula: C18H20F3N3O3S
SMILES:   S(CCCC(=O)NCC1OCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C18H20F3N3O3S/c19-18(20,21)15-10-13(14-5-2-8-27-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-1-7-26-12/h2,5,8,10,12H,1,3-4,6-7,9,11H2,(H,22,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.436 g/mol  logS: -6.03426  SlogP: 4.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118567  Sterimol/B1: 2.36991  Sterimol/B2: 3.10628  Sterimol/B3: 3.21419
  Sterimol/B4: 7.3091  Sterimol/L: 23.1133 
 
 Surface and Volume Properties
  Accessible surface: 696.216  Positive charged surface: 398.675  Negative charged surface: 297.541  Volume: 355.5
  Hydrophobic surface: 466.28  Hydrophilic surface: 229.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.