MMsINC Database Search


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MMsINC code: MMs01637073

Type: Neutral
Formula: C₁₂H₁₃F₃N₂S

SMILES:

S\1CC(N/C/1=N\c1cc(ccc1)C(F)(F)F)CC

InChI:

InChI=1/C12H13F3N2S/c1-2-9-7-18-11(16-9)17-10-5-3-4-8(6-10)12(13,14)15/h3-6,9H,2,7H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1917 kcal/mol

Physical Properties
Molecular Weight: 274.31 g/mol	logS: -4.46395	SlogP: 4.1194	Reactive groups: 0

Topological Properties
Globularity: 0.0575152	Sterimol/B1: 2.22662	Sterimol/B2: 2.61533	Sterimol/B3: 4.4824
Sterimol/B4: 5.29027	Sterimol/L: 14.7919

Surface and Volume Properties
Accessible surface: 468.476	Positive charged surface: 241.355	Negative charged surface: 227.121	Volume: 233.5
Hydrophobic surface: 274.637	Hydrophilic surface: 193.839

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

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Ions/Tautomers related molecules: no related molecules available.