MMsINC Database Search


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MMsINC code: MMs01011171

Type: Ionized
Formula: C₂₂H₂₂FN₄OS+

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C22H21FN4OS/c1-2-25-9-11-26(12-10-25)21(28)16-5-8-19-20(13-16)29-22-24-18(14-27(19)22)15-3-6-17(23)7-4-15/h3-8,13-14H,2,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3027 kcal/mol

Physical Properties
Molecular Weight: 409.509 g/mol	logS: -5.99261	SlogP: 2.5036	Reactive groups: 0

Topological Properties
Globularity: 0.04579	Sterimol/B1: 2.5221	Sterimol/B2: 3.32816	Sterimol/B3: 5.32228
Sterimol/B4: 6.39815	Sterimol/L: 21.9249

Surface and Volume Properties
Accessible surface: 670.111	Positive charged surface: 397.614	Negative charged surface: 272.498	Volume: 383.875
Hydrophobic surface: 552.023	Hydrophilic surface: 118.088

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:

MMs01011170
CHEMDIV-ZINC06748796