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PUBCHEM-ZINC00480668

MMsINC code: MMs02689695

Type: Neutral
Formula: C₇H₃FO₂S₂

SMILES:

s1c2cc(sc2cc1C(O)=O)F

InChI:

InChI=1/C7H3FO2S2/c8-6-2-4-3(12-6)1-5(11-4)7(9)10/h1-2H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7559 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 202.229 g/mol	logS: -3.23642	SlogP: 2.8001	Reactive groups: 0

Topological Properties
Globularity: 1.87984e-07	Sterimol/B1: 2.18563	Sterimol/B2: 2.18664	Sterimol/B3: 2.79754
Sterimol/B4: 4.73894	Sterimol/L: 11.897

Surface and Volume Properties
Accessible surface: 338.284	Positive charged surface: 117.804	Negative charged surface: 220.48	Volume: 149.875
Hydrophobic surface: 239.529	Hydrophilic surface: 98.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02689696
PUBCHEM-ZINC00480668