MMsINC Database Search


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MMsINC code: MMs00789101

Type: Neutral
Formula: C₁₉H₁₄F₃NOS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14F3NOS/c20-19(21,22)14-7-4-8-15(11-14)23-18(24)12-25-17-10-3-6-13-5-1-2-9-16(13)17/h1-11H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.701 kcal/mol

Physical Properties
Molecular Weight: 361.387 g/mol	logS: -7.33714	SlogP: 5.9009	Reactive groups: 0

Topological Properties
Globularity: 0.0159778	Sterimol/B1: 3.24089	Sterimol/B2: 3.31467	Sterimol/B3: 3.33033
Sterimol/B4: 6.46457	Sterimol/L: 18.8069

Surface and Volume Properties
Accessible surface: 585.854	Positive charged surface: 252.388	Negative charged surface: 322.394	Volume: 313
Hydrophobic surface: 416.739	Hydrophilic surface: 169.115

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.