MMsINC Database Search


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MMsINC code: MMs00279845

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃S

SMILES:

s1cccc1C(=O)NC1(NC(=O)N(C(C)c2ccccc2)C1=O)C(F)(F)F

InChI:

InChI=1/C17H14F3N3O3S/c1-10(11-6-3-2-4-7-11)23-14(25)16(17(18,19)20,22-15(23)26)21-13(24)12-8-5-9-27-12/h2-10H,1H3,(H,21,24)(H,22,26)/t10-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4609 kcal/mol

Physical Properties
Molecular Weight: 397.377 g/mol	logS: -5.01569	SlogP: 3.5649	Reactive groups: 1

Topological Properties
Globularity: 0.0976684	Sterimol/B1: 2.84984	Sterimol/B2: 3.6555	Sterimol/B3: 4.68286
Sterimol/B4: 7.30987	Sterimol/L: 15.3851

Surface and Volume Properties
Accessible surface: 570.875	Positive charged surface: 235.53	Negative charged surface: 335.345	Volume: 317.625
Hydrophobic surface: 379.542	Hydrophilic surface: 191.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.