MMsINC Database Search


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MMsINC code: MMs02073872

Type: Ionized
Formula: C₂₁H₂₃F₃N₃OS+

SMILES:

s1c2cc(C)c(cc2nc1N(C(=O)c1cc(ccc1)C(F)(F)F)CC[NH+](C)C)C

InChI:

InChI=1/C21H22F3N3OS/c1-13-10-17-18(11-14(13)2)29-20(25-17)27(9-8-26(3)4)19(28)15-6-5-7-16(12-15)21(22,23)24/h5-7,10-12H,8-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4462 kcal/mol

Physical Properties
Molecular Weight: 422.495 g/mol	logS: -6.41362	SlogP: 4.03474	Reactive groups: 0

Topological Properties
Globularity: 0.0582626	Sterimol/B1: 3.15116	Sterimol/B2: 4.70353	Sterimol/B3: 5.79028
Sterimol/B4: 5.90487	Sterimol/L: 17.5792

Surface and Volume Properties
Accessible surface: 672.216	Positive charged surface: 388.668	Negative charged surface: 283.548	Volume: 385.25
Hydrophobic surface: 472.887	Hydrophilic surface: 199.329

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:

MMs02073871
IFLAB-ZINC05152609