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MMsINC code: MMs00879547

Type: Ionized
Formula: C₁₇H₁₅FNO₃S-

SMILES:

S1CC(NC1c1cc(OCc2ccc(F)cc2)ccc1)C(=O)[O-]

InChI:

InChI=1/C17H16FNO3S/c18-13-6-4-11(5-7-13)9-22-14-3-1-2-12(8-14)16-19-15(10-23-16)17(20)21/h1-8,15-16,19H,9-10H2,(H,20,21)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9548 kcal/mol

Physical Properties
Molecular Weight: 332.375 g/mol	logS: -4.51638	SlogP: 2.2201	Reactive groups: 0

Topological Properties
Globularity: 0.0797369	Sterimol/B1: 2.55568	Sterimol/B2: 3.27928	Sterimol/B3: 4.41736
Sterimol/B4: 9.11606	Sterimol/L: 15.032

Surface and Volume Properties
Accessible surface: 565.283	Positive charged surface: 281.339	Negative charged surface: 283.944	Volume: 296.375
Hydrophobic surface: 419.392	Hydrophilic surface: 145.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00879546
CHEMDIV-ZINC02472461