MMsINC Database Search


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

MMsINC code: MMs02753639

Type: Neutral
Formula: C₁₈H₁₂F₃N₃S

SMILES:

s1cccc1C=1n2nc(C)c(c2N=C(C=1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C18H12F3N3S/c1-11-16(12-6-3-2-4-7-12)17-22-15(18(19,20)21)10-13(24(17)23-11)14-8-5-9-25-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.546 kcal/mol

Physical Properties
Molecular Weight: 359.375 g/mol	logS: -6.59937	SlogP: 5.69481	Reactive groups: 0

Topological Properties
Globularity: 0.0712994	Sterimol/B1: 2.25912	Sterimol/B2: 3.53583	Sterimol/B3: 3.66903
Sterimol/B4: 9.11047	Sterimol/L: 15.7742

Surface and Volume Properties
Accessible surface: 575.472	Positive charged surface: 243.95	Negative charged surface: 331.522	Volume: 305.875
Hydrophobic surface: 448.267	Hydrophilic surface: 127.205

Pharmacophoric Properties
Hydrogen bond donors: 0	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.