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MMsINC code: MMs01709553

Type: Ionized
Formula: C₂₀H₂₃FN₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccccc1C(=O)C)c1ccc(F)cc1

InChI:

InChI=1/C20H22FN3O4S/c1-15(25)18-4-2-3-5-19(18)22-20(26)14-23-10-12-24(13-11-23)29(27,28)17-8-6-16(21)7-9-17/h2-9H,10-14H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3959 kcal/mol

Physical Properties
Molecular Weight: 420.485 g/mol	logS: -3.92446	SlogP: 0.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0910059	Sterimol/B1: 3.14271	Sterimol/B2: 3.70684	Sterimol/B3: 4.4997
Sterimol/B4: 7.68037	Sterimol/L: 16.9057

Surface and Volume Properties
Accessible surface: 647.078	Positive charged surface: 378.563	Negative charged surface: 268.515	Volume: 379
Hydrophobic surface: 507.965	Hydrophilic surface: 139.113

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:

MMs01709552
ENAMINE-ZINC06881327