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MMsINC code: MMs01518440

Type: Neutral
Formula: C₁₈H₂₃FN₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(F)cc1)C

InChI:

InChI=1/C18H22FN3O3S/c1-22(12-15-2-6-16(19)7-3-15)13-18(23)21-11-10-14-4-8-17(9-5-14)26(20,24)25/h2-9H,10-13H2,1H3,(H,21,23)(H2,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0028 kcal/mol

Physical Properties
Molecular Weight: 380.464 g/mol	logS: -3.75547	SlogP: 0.11307	Reactive groups: 0

Topological Properties
Globularity: 0.0412192	Sterimol/B1: 2.28795	Sterimol/B2: 2.93363	Sterimol/B3: 5.27461
Sterimol/B4: 5.61274	Sterimol/L: 21.4369

Surface and Volume Properties
Accessible surface: 671.48	Positive charged surface: 404.963	Negative charged surface: 266.517	Volume: 354.875
Hydrophobic surface: 464.644	Hydrophilic surface: 206.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01518441
ENAMINE-ZINC03588393