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MMsINC code: MMs01147261

Type: Neutral
Formula: C₁₇H₂₁FNO₃S+

SMILES:

S(Oc1ccc(cc1)C[NH2+]C(CC)C)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C17H20FNO3S/c1-3-13(2)19-12-14-4-8-16(9-5-14)22-23(20,21)17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2594 kcal/mol

Physical Properties
Molecular Weight: 338.423 g/mol	logS: -4.34949	SlogP: 2.7217	Reactive groups: 0

Topological Properties
Globularity: 0.0645331	Sterimol/B1: 3.19895	Sterimol/B2: 3.53108	Sterimol/B3: 3.82043
Sterimol/B4: 6.33021	Sterimol/L: 15.9356

Surface and Volume Properties
Accessible surface: 586.381	Positive charged surface: 337.705	Negative charged surface: 248.676	Volume: 317.875
Hydrophobic surface: 456.065	Hydrophilic surface: 130.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01147262
COMGENEX-ZINC04571640