MMsINC Database Search


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MMsINC code: MMs02609867

Type: Neutral
Formula: C₂₁H₁₃F₃N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ncccc1)-c1ncccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H13F3N4O2S/c22-21(23,24)14-6-5-7-15(12-14)31(29,30)18-13-27-20(17-9-2-4-11-26-17)28-19(18)16-8-1-3-10-25-16/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.516 kcal/mol

Physical Properties
Molecular Weight: 442.421 g/mol	logS: -5.811	SlogP: 4.7637	Reactive groups: 0

Topological Properties
Globularity: 0.146459	Sterimol/B1: 2.77313	Sterimol/B2: 2.84851	Sterimol/B3: 5.89835
Sterimol/B4: 8.98644	Sterimol/L: 15.49

Surface and Volume Properties
Accessible surface: 618.396	Positive charged surface: 314.737	Negative charged surface: 303.66	Volume: 358
Hydrophobic surface: 418.601	Hydrophilic surface: 199.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.