MMsINC Database Search


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MMsINC code: MMs01991708

Type: Neutral
Formula: C₁₈H₁₃F₄N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nccn1-c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.215 kcal/mol

Physical Properties
Molecular Weight: 411.379 g/mol	logS: -6.81085	SlogP: 5.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0244889	Sterimol/B1: 2.25021	Sterimol/B2: 4.09758	Sterimol/B3: 4.86726
Sterimol/B4: 6.39679	Sterimol/L: 19.3139

Surface and Volume Properties
Accessible surface: 636.547	Positive charged surface: 307.024	Negative charged surface: 329.523	Volume: 331.875
Hydrophobic surface: 420.715	Hydrophilic surface: 215.832

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.