MMsINC Database Search


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

MMsINC code: MMs01846275

Type: Neutral
Formula: C₁₉H₁₄F₃N₃S

SMILES:

S(Cc1cc(ccc1)C)C(Nc1cc(ccc1)C(F)(F)F)=C(C#N)C#N

InChI:

InChI=1/C19H14F3N3S/c1-13-4-2-5-14(8-13)12-26-18(15(10-23)11-24)25-17-7-3-6-16(9-17)19(20,21)22/h2-9,25H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7825 kcal/mol

Physical Properties
Molecular Weight: 373.402 g/mol	logS: -6.86325	SlogP: 6.19579	Reactive groups: 0

Topological Properties
Globularity: 0.127655	Sterimol/B1: 2.28675	Sterimol/B2: 4.57442	Sterimol/B3: 5.62026
Sterimol/B4: 7.27819	Sterimol/L: 15.5951

Surface and Volume Properties
Accessible surface: 618.033	Positive charged surface: 266.01	Negative charged surface: 352.022	Volume: 332.75
Hydrophobic surface: 338.81	Hydrophilic surface: 279.223

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.