MMsINC Database Search


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MMsINC code: MMs02053733

Type: Ionized
Formula: C₂₂H₂₅FN₃O₂S+

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CC[NH+](CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H24FN3O2S/c1-3-25-10-12-26(13-11-25)22-19-14-17(23)6-9-20(19)24-15-21(22)29(27,28)18-7-4-16(2)5-8-18/h4-9,14-15H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.818 kcal/mol

Physical Properties
Molecular Weight: 414.525 g/mol	logS: -4.98383	SlogP: 2.23992	Reactive groups: 0

Topological Properties
Globularity: 0.223455	Sterimol/B1: 2.19833	Sterimol/B2: 3.42696	Sterimol/B3: 5.531
Sterimol/B4: 9.46438	Sterimol/L: 14.587

Surface and Volume Properties
Accessible surface: 621.483	Positive charged surface: 395.326	Negative charged surface: 222.551	Volume: 388
Hydrophobic surface: 504.878	Hydrophilic surface: 116.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02053732
IFLAB-ZINC04483226