MMsINC Database Search


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MMsINC code: MMs00218969

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₂S₂

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccccc1SC(F)(F)F)cccc2

InChI:

InChI=1/C17H13F3N2O2S2/c18-17(19,20)26-13-8-4-2-6-11(13)21-15(23)9-14-16(24)22-10-5-1-3-7-12(10)25-14/h1-8,14H,9H2,(H,21,23)(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4528 kcal/mol

Physical Properties
Molecular Weight: 398.429 g/mol	logS: -6.79591	SlogP: 5.16	Reactive groups: 0

Topological Properties
Globularity: 0.0993774	Sterimol/B1: 3.18676	Sterimol/B2: 3.70921	Sterimol/B3: 3.87681
Sterimol/B4: 7.19405	Sterimol/L: 14.6015

Surface and Volume Properties
Accessible surface: 585.796	Positive charged surface: 247.375	Negative charged surface: 338.421	Volume: 318.25
Hydrophobic surface: 330.839	Hydrophilic surface: 254.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.