MMsINC Database Search


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MMsINC code: MMs03549914

Type: Ionized
Formula: C₂₀H₂₃F₃N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1C(F)(F)F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H22F3N3O3S/c1-15(27)24-17-6-8-18(9-7-17)30(28,29)26-12-10-25(11-13-26)14-16-4-2-3-5-19(16)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2112 kcal/mol

Physical Properties
Molecular Weight: 442.482 g/mol	logS: -4.35468	SlogP: 2.3311	Reactive groups: 0

Topological Properties
Globularity: 0.107992	Sterimol/B1: 2.39558	Sterimol/B2: 4.24344	Sterimol/B3: 4.29805
Sterimol/B4: 9.17809	Sterimol/L: 17.3494

Surface and Volume Properties
Accessible surface: 664.166	Positive charged surface: 362.93	Negative charged surface: 301.236	Volume: 381.25
Hydrophobic surface: 454.105	Hydrophilic surface: 210.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03549913
PUBCHEM-ZINC06125964