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MMsINC code: MMs03225084

Type: Ionized
Formula: C₂₃H₂₀F₃N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)C[NH+](Cc1ccccc1)C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C23H19F3N2OS/c1-27(14-16-7-3-2-4-8-16)15-22(29)28-18-9-5-6-10-20(18)30-21-12-11-17(13-19(21)28)23(24,25)26/h2-13H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.023 kcal/mol

Physical Properties
Molecular Weight: 429.486 g/mol	logS: -6.60684	SlogP: 5.1275	Reactive groups: 0

Topological Properties
Globularity: 0.0928146	Sterimol/B1: 2.13273	Sterimol/B2: 6.13934	Sterimol/B3: 6.54202
Sterimol/B4: 6.9721	Sterimol/L: 16.0895

Surface and Volume Properties
Accessible surface: 673.703	Positive charged surface: 338.381	Negative charged surface: 335.321	Volume: 387.375
Hydrophobic surface: 492.561	Hydrophilic surface: 181.142

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03225083
PUBCHEM-ZINC05222036