MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC00480668

MMsINC code: MMs02689696

Type: Ionized
Formula: C₇H₂FO₂S₂-

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)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7971 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 201.221 g/mol	logS: -3.49687	SlogP: 1.4654	Reactive groups: 0

Topological Properties
Globularity: 9.66925e-09	Sterimol/B1: 2.18534	Sterimol/B2: 2.18536	Sterimol/B3: 2.9623
Sterimol/B4: 4.76584	Sterimol/L: 11.1918

Surface and Volume Properties
Accessible surface: 328.268	Positive charged surface: 88.4875	Negative charged surface: 239.78	Volume: 145.25
Hydrophobic surface: 237.268	Hydrophilic surface: 91

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:

MMs02689695
PUBCHEM-ZINC00480668