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MMsINC code: MMs01720189

Type: Ionized
Formula: C₂₀H₂₃FN₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(=O)Cc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H22FN3O4S/c21-17-6-8-18(9-7-17)29(27,28)24-12-10-23(11-13-24)15-20(26)22-19(25)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2359 kcal/mol

Physical Properties
Molecular Weight: 420.485 g/mol	logS: -4.00501	SlogP: -0.39963	Reactive groups: 0

Topological Properties
Globularity: 0.0727833	Sterimol/B1: 2.74753	Sterimol/B2: 3.47064	Sterimol/B3: 5.52369
Sterimol/B4: 6.39839	Sterimol/L: 18.7074

Surface and Volume Properties
Accessible surface: 684.609	Positive charged surface: 399.834	Negative charged surface: 284.775	Volume: 380.25
Hydrophobic surface: 527.265	Hydrophilic surface: 157.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01720188
ENAMINE-ZINC07007627