MMsINC Database Search


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MMsINC code: MMs01679381

Type: Tautomer
Formula: C₂₀H₂₂F₃N₃S+2

SMILES:

s1c2c(nc1C[NH+]1CC[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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.475 kcal/mol

Physical Properties
Molecular Weight: 393.477 g/mol	logS: -4.59566	SlogP: 2.643	Reactive groups: 0

Topological Properties
Globularity: 0.0817321	Sterimol/B1: 2.37771	Sterimol/B2: 2.89685	Sterimol/B3: 5.22323
Sterimol/B4: 7.86352	Sterimol/L: 17.1524

Surface and Volume Properties
Accessible surface: 628.746	Positive charged surface: 365.342	Negative charged surface: 263.404	Volume: 356.25
Hydrophobic surface: 500.346	Hydrophilic surface: 128.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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