MMsINC Database Search


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MMsINC code: MMs02096909

Type: Neutral
Formula: C₁₃H₁₁F₃N₂S₂

SMILES:

S(c1ccc(cc1)C)c1nc(SC)nc(c1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2S2/c1-8-3-5-9(6-4-8)20-11-7-10(13(14,15)16)17-12(18-11)19-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6448 kcal/mol

Physical Properties
Molecular Weight: 316.371 g/mol	logS: -6.75079	SlogP: 4.98842	Reactive groups: 0

Topological Properties
Globularity: 0.0865835	Sterimol/B1: 3.47826	Sterimol/B2: 3.94348	Sterimol/B3: 4.75062
Sterimol/B4: 4.92771	Sterimol/L: 14.271

Surface and Volume Properties
Accessible surface: 485.521	Positive charged surface: 201.443	Negative charged surface: 284.078	Volume: 261.875
Hydrophobic surface: 273.542	Hydrophilic surface: 211.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.