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MMsINC code: MMs02609750

Type: Ionized
Formula: C₁₈H₂₃FNO₃S+

SMILES:

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

InChI:

InChI=1/C18H22FNO3S/c1-20(2)13-12-18(23-16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)24(3,21)22/h4-11,18H,12-13H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5675 kcal/mol

Physical Properties
Molecular Weight: 352.45 g/mol	logS: -3.7141	SlogP: 1.9794	Reactive groups: 0

Topological Properties
Globularity: 0.143821	Sterimol/B1: 2.50033	Sterimol/B2: 2.90474	Sterimol/B3: 4.52301
Sterimol/B4: 10.6091	Sterimol/L: 14.6613

Surface and Volume Properties
Accessible surface: 623.586	Positive charged surface: 396.498	Negative charged surface: 227.088	Volume: 336
Hydrophobic surface: 499.42	Hydrophilic surface: 124.166

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

search links for this molecule:

Parent related molecule:

MMs02609749
PEAKDALE-ZINC01496022