MMsINC Database Search


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MMsINC code: MMs00902670

Type: Neutral
Formula: C₁₅H₁₄FNO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1F)C(O)=O

InChI:

InChI=1/C15H14FNO5S/c1-2-22-12-6-4-11(5-7-12)17-23(20,21)14-9-10(15(18)19)3-8-13(14)16/h3-9,17H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1331 kcal/mol

Physical Properties
Molecular Weight: 339.343 g/mol	logS: -3.68869	SlogP: 2.7234	Reactive groups: 0

Topological Properties
Globularity: 0.153132	Sterimol/B1: 3.59777	Sterimol/B2: 4.74472	Sterimol/B3: 4.78893
Sterimol/B4: 6.50664	Sterimol/L: 13.5871

Surface and Volume Properties
Accessible surface: 546.663	Positive charged surface: 300.833	Negative charged surface: 245.83	Volume: 282
Hydrophobic surface: 339.706	Hydrophilic surface: 206.957

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00902671
CHEMDIV-ZINC03019419