MMsINC Database Search


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MMsINC code: MMs01386505

Type: Ionized
Formula: C₁₄H₁₀FO₂S-

SMILES:

S(Cc1ccccc1F)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2469 kcal/mol

Physical Properties
Molecular Weight: 261.296 g/mol	logS: -4.69901	SlogP: 2.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0230393	Sterimol/B1: 2.5625	Sterimol/B2: 3.44284	Sterimol/B3: 3.57159
Sterimol/B4: 5.4215	Sterimol/L: 14.4561

Surface and Volume Properties
Accessible surface: 451.86	Positive charged surface: 202.443	Negative charged surface: 249.417	Volume: 236.25
Hydrophobic surface: 353.057	Hydrophilic surface: 98.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01386504
ENAMINE-ZINC03346258