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SIAL-ZINC05018343

MMsINC code: MMs03926734

Type: Ionized
Formula: C₇H₄FO₂S-

SMILES:

Sc1ccc(F)cc1C(=O)[O-]

InChI:

InChI=1/C7H5FO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.171 g/mol	logS: -2.92769	SlogP: 0.4779	Reactive groups: 0

Topological Properties
Globularity: 0.00107975	Sterimol/B1: 2.11682	Sterimol/B2: 2.25318	Sterimol/B3: 4.03811
Sterimol/B4: 4.46799	Sterimol/L: 9.40985

Surface and Volume Properties
Accessible surface: 311.897	Positive charged surface: 105.766	Negative charged surface: 206.131	Volume: 136.375
Hydrophobic surface: 173.363	Hydrophilic surface: 138.534

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

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Parent related molecule:

MMs03926733
SIAL-ZINC05018343