MMsINC Database Search


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MMsINC code: MMs00872988

Type: Ionized
Formula: C₁₉H₁₃FNO₄S-

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(=O)[O-])c1NC(=O)c1ccccc1F

InChI:

InChI=1/C19H14FNO4S/c1-25-12-8-6-11(7-9-12)14-10-26-18(16(14)19(23)24)21-17(22)13-4-2-3-5-15(13)20/h2-10H,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.251 kcal/mol

Physical Properties
Molecular Weight: 370.38 g/mol	logS: -6.32147	SlogP: 3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0248398	Sterimol/B1: 3.0192	Sterimol/B2: 3.07959	Sterimol/B3: 3.3233
Sterimol/B4: 6.03914	Sterimol/L: 19.1285

Surface and Volume Properties
Accessible surface: 591.83	Positive charged surface: 313.339	Negative charged surface: 278.491	Volume: 320.875
Hydrophobic surface: 481.721	Hydrophilic surface: 110.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00872987
CHEMDIV-ZINC02281373