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MMsINC code: MMs02039656

Type: Ionized
Formula: C₂₂H₂₅FN₃O₂S+

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CC[NH+](CC1)C)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.299 kcal/mol

Physical Properties
Molecular Weight: 414.525 g/mol	logS: -5.13054	SlogP: 2.15824	Reactive groups: 0

Topological Properties
Globularity: 0.244016	Sterimol/B1: 3.04404	Sterimol/B2: 3.85814	Sterimol/B3: 6.43754
Sterimol/B4: 8.2752	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 615.888	Positive charged surface: 405.089	Negative charged surface: 207.175	Volume: 389.375
Hydrophobic surface: 498.036	Hydrophilic surface: 117.852

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:

MMs02039655
IFLAB-ZINC04315537