MMsINC Database Search


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MMsINC code: MMs01726897

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O₂S

SMILES:

S(=O)(Cc1nccc(OCC(F)(F)F)c1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9008 kcal/mol

Physical Properties
Molecular Weight: 369.367 g/mol	logS: -4.65301	SlogP: 4.20152	Reactive groups: 0

Topological Properties
Globularity: 0.0186052	Sterimol/B1: 2.2015	Sterimol/B2: 2.80682	Sterimol/B3: 3.86748
Sterimol/B4: 6.5345	Sterimol/L: 19.0531

Surface and Volume Properties
Accessible surface: 583.576	Positive charged surface: 310.365	Negative charged surface: 273.211	Volume: 301
Hydrophobic surface: 379.861	Hydrophilic surface: 203.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.