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ASINEX-ZINC00920478

 MMsINC code: MMs00220805
Type: Neutral
Formula: C20H18F3N3O3S
SMILES:   S(CCC(=O)NCc1occc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18F3N3O3S/c1-28-14-6-4-13(5-7-14)16-11-17(20(21,22)23)26-19(25-16)30-10-8-18(27)24-12-15-3-2-9-29-15/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.442 g/mol  logS: -7.13987  SlogP: 5.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109192  Sterimol/B1: 3.03321  Sterimol/B2: 3.45533  Sterimol/B3: 3.85123
  Sterimol/B4: 6.63389  Sterimol/L: 24.0133 
 
 Surface and Volume Properties
  Accessible surface: 721.624  Positive charged surface: 374.621  Negative charged surface: 341.039  Volume: 370.875
  Hydrophobic surface: 479.54  Hydrophilic surface: 242.084
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.