MMsINC Database Search


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MMsINC code: MMs02591389

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₂S

SMILES:

S(C(C(=O)Nc1ccccc1C(F)(F)F)C)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C15H14F3N3O2S/c1-8-7-12(22)21-14(19-8)24-9(2)13(23)20-11-6-4-3-5-10(11)15(16,17)18/h3-7,9H,1-2H3,(H,20,23)(H,19,21,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.659 kcal/mol

Physical Properties
Molecular Weight: 357.356 g/mol	logS: -5.40079	SlogP: 3.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0509961	Sterimol/B1: 2.37556	Sterimol/B2: 2.88164	Sterimol/B3: 4.12165
Sterimol/B4: 6.17776	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 559.512	Positive charged surface: 258.463	Negative charged surface: 301.049	Volume: 293.625
Hydrophobic surface: 307.855	Hydrophilic surface: 251.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.