MMsINC Database Search


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MMsINC code: MMs01035637

Type: Ionized
Formula: C₁₈H₁₁FNO₃S-

SMILES:

s1c(cc(NC(=O)c2cc(F)ccc2)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H12FNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3267 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -6.08155	SlogP: 3.17	Reactive groups: 0

Topological Properties
Globularity: 0.0193941	Sterimol/B1: 2.66966	Sterimol/B2: 3.0743	Sterimol/B3: 3.19447
Sterimol/B4: 7.33342	Sterimol/L: 17.4943

Surface and Volume Properties
Accessible surface: 557.682	Positive charged surface: 240.289	Negative charged surface: 317.393	Volume: 295
Hydrophobic surface: 446.907	Hydrophilic surface: 110.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01035636
CHEMDIV-ZINC06808152