MMsINC Database Search


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MMsINC code: MMs02134698

Type: Ionized
Formula: C₁₁H₈FNO₅S-2

SMILES:

S(CC(=O)Nc1cccc(F)c1C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C11H10FNO5S/c12-6-2-1-3-7(10(6)11(17)18)13-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9016 kcal/mol

Physical Properties
Molecular Weight: 285.251 g/mol	logS: -3.35997	SlogP: -1.3892	Reactive groups: 0

Topological Properties
Globularity: 0.0290525	Sterimol/B1: 2.53633	Sterimol/B2: 3.05218	Sterimol/B3: 3.11774
Sterimol/B4: 6.71161	Sterimol/L: 14.8808

Surface and Volume Properties
Accessible surface: 461.52	Positive charged surface: 186.682	Negative charged surface: 274.838	Volume: 223.625
Hydrophobic surface: 232.872	Hydrophilic surface: 228.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02134697
MAYBRIDGE-ZINC00118174