MMsINC Database Search


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MMsINC code: MMs00146875

Type: Ionized
Formula: C₂₁H₂₁F₃N₃O₂S+

SMILES:

S(CC[NH+]1CCCCC1)c1nc(cc(C(F)(F)F)c1C#N)-c1cc2OCOc2cc1

InChI:

InChI=1/C21H20F3N3O2S/c22-21(23,24)16-11-17(14-4-5-18-19(10-14)29-13-28-18)26-20(15(16)12-25)30-9-8-27-6-2-1-3-7-27/h4-5,10-11H,1-3,6-9,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0119 kcal/mol

Physical Properties
Molecular Weight: 436.478 g/mol	logS: -5.84481	SlogP: 3.84018	Reactive groups: 0

Topological Properties
Globularity: 0.0601344	Sterimol/B1: 2.6175	Sterimol/B2: 4.39159	Sterimol/B3: 5.7732
Sterimol/B4: 9.34508	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 689.462	Positive charged surface: 404.158	Negative charged surface: 280.174	Volume: 380.5
Hydrophobic surface: 417.97	Hydrophilic surface: 271.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00146874
ASINEX-ZINC00663807