MMsINC Database Search


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MMsINC code: MMs02699962

Type: Neutral
Formula: C₁₂H₁₃F₃N₂S

SMILES:

S1C(CN=C1Nc1ccc(cc1)C(F)(F)F)(C)C

InChI:

InChI=1/C12H13F3N2S/c1-11(2)7-16-10(18-11)17-9-5-3-8(4-6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1229 kcal/mol

Physical Properties
Molecular Weight: 274.31 g/mol	logS: -4.58939	SlogP: 4.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0607279	Sterimol/B1: 2.32415	Sterimol/B2: 3.00433	Sterimol/B3: 4.46423
Sterimol/B4: 4.9675	Sterimol/L: 14.0794

Surface and Volume Properties
Accessible surface: 465	Positive charged surface: 235.02	Negative charged surface: 229.98	Volume: 232.125
Hydrophobic surface: 261.7	Hydrophilic surface: 203.3

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.