MMsINC Database Search


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

MMsINC code: MMs02153624

Type: Neutral
Formula: C₁₈H₁₀F₃N₃S

SMILES:

s1cccc1-c1nn2c(N=C3C(Cc4c3cccc4)=C2C(F)(F)F)c1

InChI:

InChI=1/C18H10F3N3S/c19-18(20,21)17-12-8-10-4-1-2-5-11(10)16(12)22-15-9-13(23-24(15)17)14-6-3-7-25-14/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5918 kcal/mol

Physical Properties
Molecular Weight: 357.359 g/mol	logS: -6.26412	SlogP: 5.49537	Reactive groups: 0

Topological Properties
Globularity: 0.00694881	Sterimol/B1: 2.37927	Sterimol/B2: 2.80768	Sterimol/B3: 3.61611
Sterimol/B4: 5.8616	Sterimol/L: 17.5858

Surface and Volume Properties
Accessible surface: 546.877	Positive charged surface: 222.73	Negative charged surface: 324.147	Volume: 295.75
Hydrophobic surface: 421.72	Hydrophilic surface: 125.157

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.