MMsINC Database Search


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MMsINC code: MMs02128492

Type: Neutral
Formula: C₁₂H₉F₃N₂S

SMILES:

S(c1ncc(N)cc1C(F)(F)F)c1ccccc1

InChI:

InChI=1/C12H9F3N2S/c13-12(14,15)10-6-8(16)7-17-11(10)18-9-4-2-1-3-5-9/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9366 kcal/mol

Physical Properties
Molecular Weight: 270.278 g/mol	logS: -4.06069	SlogP: 4.1453	Reactive groups: 0

Topological Properties
Globularity: 0.105958	Sterimol/B1: 3.60636	Sterimol/B2: 3.72067	Sterimol/B3: 3.96548
Sterimol/B4: 5.19609	Sterimol/L: 12.6002

Surface and Volume Properties
Accessible surface: 449.725	Positive charged surface: 232.654	Negative charged surface: 217.072	Volume: 220.875
Hydrophobic surface: 267.438	Hydrophilic surface: 182.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.