MMsINC Database Search


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MMsINC code: MMs01239495

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C17H14F3N3O2S/c1-25-10-6-7-13-14(8-10)23-16(22-13)26-9-15(24)21-12-5-3-2-4-11(12)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8564 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -6.53108	SlogP: 4.6326	Reactive groups: 0

Topological Properties
Globularity: 0.00978122	Sterimol/B1: 2.49403	Sterimol/B2: 3.28006	Sterimol/B3: 3.90285
Sterimol/B4: 4.99733	Sterimol/L: 20.665

Surface and Volume Properties
Accessible surface: 613.547	Positive charged surface: 323.2	Negative charged surface: 290.347	Volume: 313.75
Hydrophobic surface: 389.704	Hydrophilic surface: 223.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.