MMsINC Database Search


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

MMsINC code: MMs00674472

Type: Tautomer
Formula: C₂₂H₁₄FN₃S

SMILES:

s1cccc1-c1[nH]c(nc1-c1cc2c(nc1)cccc2)-c1ccccc1F

InChI:

InChI=1/C22H14FN3S/c23-17-8-3-2-7-16(17)22-25-20(21(26-22)19-10-5-11-27-19)15-12-14-6-1-4-9-18(14)24-13-15/h1-13H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4122 kcal/mol

Physical Properties
Molecular Weight: 371.439 g/mol	logS: -7.97119	SlogP: 6.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0227408	Sterimol/B1: 2.43429	Sterimol/B2: 3.02755	Sterimol/B3: 3.36406
Sterimol/B4: 10.2935	Sterimol/L: 17.0238

Surface and Volume Properties
Accessible surface: 607.104	Positive charged surface: 310.371	Negative charged surface: 291.448	Volume: 340
Hydrophobic surface: 576.167	Hydrophilic surface: 30.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs00674471
CHEMBRIDGE-ZINC01156693