MMsINC Database Search


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MMsINC code: MMs01679382

Type: Ionized
Formula: C₂₀H₂₁F₃N₃S+

SMILES:

s1c2c(nc1CN1CC[NH+](CC1)Cc1ccccc1C(F)(F)F)cccc2

InChI:

InChI=1/C20H20F3N3S/c21-20(22,23)16-6-2-1-5-15(16)13-25-9-11-26(12-10-25)14-19-24-17-7-3-4-8-18(17)27-19/h1-8H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4386 kcal/mol

Physical Properties
Molecular Weight: 392.469 g/mol	logS: -4.62005	SlogP: 4.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0887832	Sterimol/B1: 2.39099	Sterimol/B2: 2.939	Sterimol/B3: 5.15213
Sterimol/B4: 7.87547	Sterimol/L: 16.981

Surface and Volume Properties
Accessible surface: 624.728	Positive charged surface: 360.614	Negative charged surface: 264.114	Volume: 353.875
Hydrophobic surface: 512.22	Hydrophilic surface: 112.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01679380
ENAMINE-ZINC06588038