MMsINC Database Search


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MMsINC code: MMs00304548

Type: Ionized
Formula: C₂₁H₂₃F₃N₃OS+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CCN1CC[NH+](CC1)C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.963 kcal/mol

Physical Properties
Molecular Weight: 422.495 g/mol	logS: -4.76759	SlogP: 3.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0865228	Sterimol/B1: 3.67054	Sterimol/B2: 4.24071	Sterimol/B3: 5.39937
Sterimol/B4: 7.65968	Sterimol/L: 16.7825

Surface and Volume Properties
Accessible surface: 663.693	Positive charged surface: 402.214	Negative charged surface: 261.479	Volume: 377.625
Hydrophobic surface: 454.947	Hydrophilic surface: 208.746

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

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Parent related molecule:

MMs00304547
ASINEX-ZINC04113745