MMsINC Database Search


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MMsINC code: MMs01224259

Type: Ionized
Formula: C₁₁H₇O₂S₂-

SMILES:

s1cccc1/C(=C/c1sccc1)/C(=O)[O-]

InChI:

InChI=1/C11H8O2S2/c12-11(13)9(10-4-2-6-15-10)7-8-3-1-5-14-8/h1-7H,(H,12,13)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2465 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.51138	SlogP: 2.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0375364	Sterimol/B1: 2.46088	Sterimol/B2: 3.94649	Sterimol/B3: 4.01658
Sterimol/B4: 4.43397	Sterimol/L: 13.2832

Surface and Volume Properties
Accessible surface: 418.491	Positive charged surface: 133.797	Negative charged surface: 284.695	Volume: 204.625
Hydrophobic surface: 348.782	Hydrophilic surface: 69.709

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:

MMs01224258
ENAMINE-ZINC00108037