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ASINEX-ZINC00808133

 MMsINC code: MMs00174018
Type: Neutral
Formula: C17H12F3N3O3S
SMILES:   s1nc(nc1NC(=O)c1oc(cc1)-c1cc(ccc1)C(F)(F)F)CC(=O)C
InChI:   InChI=1/C17H12F3N3O3S/c1-9(24)7-14-21-16(27-23-14)22-15(25)13-6-5-12(26-13)10-3-2-4-11(8-10)17(18,19)20/h2-6,8H,7H2,1H3,(H,21,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.361 g/mol  logS: -6.70194  SlogP: 4.51217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01638  Sterimol/B1: 2.65737  Sterimol/B2: 3.61398  Sterimol/B3: 3.65128
  Sterimol/B4: 7.74356  Sterimol/L: 18.7635 
 
 Surface and Volume Properties
  Accessible surface: 624.459  Positive charged surface: 318.924  Negative charged surface: 305.535  Volume: 317
  Hydrophobic surface: 383.581  Hydrophilic surface: 240.878
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.