MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02120837

Type: Neutral
Formula: C₁₅H₁₆F₃NOS

SMILES:

s1cccc1CN(Cc1ccccc1)CC(O)C(F)(F)F

InChI:

InChI=1/C15H16F3NOS/c16-15(17,18)14(20)11-19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-8,14,20H,9-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.133 kcal/mol

Physical Properties
Molecular Weight: 315.359 g/mol	logS: -3.71135	SlogP: 4.6262	Reactive groups: 0

Topological Properties
Globularity: 0.146634	Sterimol/B1: 2.2286	Sterimol/B2: 3.55126	Sterimol/B3: 4.63307
Sterimol/B4: 6.76284	Sterimol/L: 13.7595

Surface and Volume Properties
Accessible surface: 496.115	Positive charged surface: 230.316	Negative charged surface: 265.8	Volume: 271.625
Hydrophobic surface: 373.734	Hydrophilic surface: 122.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02120838
KEYORGANICS-ZINC04060937