MMsINC Database Search


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MMsINC code: MMs00209368

Type: Neutral
Formula: C₁₈H₁₃F₄N₃O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C18H13F4N3O2S/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4876 kcal/mol

Physical Properties
Molecular Weight: 411.379 g/mol	logS: -7.50255	SlogP: 4.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0146866	Sterimol/B1: 2.97963	Sterimol/B2: 3.49572	Sterimol/B3: 4.91248
Sterimol/B4: 5.2986	Sterimol/L: 20.6145

Surface and Volume Properties
Accessible surface: 650.678	Positive charged surface: 272.791	Negative charged surface: 372.772	Volume: 331
Hydrophobic surface: 416.149	Hydrophilic surface: 234.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.