MMsINC Database Search


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MMsINC code: MMs02150587

Type: Neutral
Formula: C₁₇H₁₂F₃N₃OS

SMILES:

s1c(ccc1NC(=O)Nc1ncc(cc1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C17H12F3N3OS/c18-17(19,20)12-6-8-14(21-10-12)22-16(24)23-15-9-7-13(25-15)11-4-2-1-3-5-11/h1-10H,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1119 kcal/mol

Physical Properties
Molecular Weight: 363.363 g/mol	logS: -5.72191	SlogP: 5.7844	Reactive groups: 0

Topological Properties
Globularity: 0.00327851	Sterimol/B1: 2.24822	Sterimol/B2: 2.89293	Sterimol/B3: 3.06267
Sterimol/B4: 7.19979	Sterimol/L: 18.6112

Surface and Volume Properties
Accessible surface: 578.119	Positive charged surface: 269.225	Negative charged surface: 308.893	Volume: 301.875
Hydrophobic surface: 397.917	Hydrophilic surface: 180.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.