MMsINC Database Search


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MMsINC code: MMs02356965

Type: Ionized
Formula: C₁₀H₇O₂S₂-

SMILES:

s1ccc(Cc2ccsc2)c1C(=O)[O-]

InChI:

InChI=1/C10H8O2S2/c11-10(12)9-8(2-4-14-9)5-7-1-3-13-6-7/h1-4,6H,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4873 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.87808	SlogP: 1.76387	Reactive groups: 0

Topological Properties
Globularity: 0.176072	Sterimol/B1: 2.85065	Sterimol/B2: 3.23164	Sterimol/B3: 3.4735
Sterimol/B4: 5.7408	Sterimol/L: 10.9174

Surface and Volume Properties
Accessible surface: 385.795	Positive charged surface: 135.986	Negative charged surface: 249.809	Volume: 191.25
Hydrophobic surface: 306.728	Hydrophilic surface: 79.067

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:

MMs02356964
NCID-ZINC01734679