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MMsINC code: MMs01719747

Type: Ionized
Formula: C₁₈H₁₃FNO₂S-

SMILES:

s1c2c(nc1/C(=C/c1ccccc1F)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C18H14FNO2S/c19-14-6-2-1-5-12(14)11-13(9-10-17(21)22)18-20-15-7-3-4-8-16(15)23-18/h1-8,11H,9-10H2,(H,21,22)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1556 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -4.47379	SlogP: 3.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0673236	Sterimol/B1: 2.26795	Sterimol/B2: 3.48993	Sterimol/B3: 4.40188
Sterimol/B4: 6.90411	Sterimol/L: 16.2187

Surface and Volume Properties
Accessible surface: 549.364	Positive charged surface: 259.591	Negative charged surface: 289.773	Volume: 295.375
Hydrophobic surface: 434.218	Hydrophilic surface: 115.146

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

MMs01719746
ENAMINE-ZINC07006959