MMsINC Database Search


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

MMsINC code: MMs03042289

Type: Ionized
Formula: C₁₉H₁₉FN₃S+

SMILES:

s1c2c(nc1-c1[nH]c3c(cccc3F)c1CCCC[NH3+])cccc2

InChI:

InChI=1/C19H18FN3S/c20-14-8-5-7-12-13(6-3-4-11-21)18(23-17(12)14)19-22-15-9-1-2-10-16(15)24-19/h1-2,5,7-10,23H,3-4,6,11,21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4611 kcal/mol

Physical Properties
Molecular Weight: 340.446 g/mol	logS: -5.41487	SlogP: 4.14827	Reactive groups: 0

Topological Properties
Globularity: 0.0574379	Sterimol/B1: 2.6822	Sterimol/B2: 3.68756	Sterimol/B3: 5.68324
Sterimol/B4: 8.34126	Sterimol/L: 15.3457

Surface and Volume Properties
Accessible surface: 599.467	Positive charged surface: 377.833	Negative charged surface: 216.606	Volume: 322.375
Hydrophobic surface: 477.915	Hydrophilic surface: 121.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

Parent related molecule:

MMs03042288
PUBCHEM-ZINC03687788