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MMsINC code: MMs00389993

Type: Ionized
Formula: C₂₀H₂₀F₃N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)C[NH+]1CCCCC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C20H19F3N2OS/c21-20(22,23)14-8-9-18-16(12-14)25(15-6-2-3-7-17(15)27-18)19(26)13-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.662 kcal/mol

Physical Properties
Molecular Weight: 393.453 g/mol	logS: -5.59309	SlogP: 4.215	Reactive groups: 0

Topological Properties
Globularity: 0.136836	Sterimol/B1: 2.88679	Sterimol/B2: 3.10768	Sterimol/B3: 5.29878
Sterimol/B4: 10.3083	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 608.541	Positive charged surface: 333.06	Negative charged surface: 275.481	Volume: 346.375
Hydrophobic surface: 436.544	Hydrophilic surface: 171.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00389992
ASINEX-ZINC04866529