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PUBCHEM-ZINC06485384

MMsINC code: MMs03761529

Type: Neutral
Formula: C₈H₈O₂S₂

SMILES:

S(SC)c1ccccc1C(O)=O

InChI:

InChI=1/C8H8O2S2/c1-11-12-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.282 g/mol	logS: -3.47948	SlogP: 2.7549	Reactive groups: 1

Topological Properties
Globularity: 0.0514168	Sterimol/B1: 2.10961	Sterimol/B2: 3.73937	Sterimol/B3: 3.83529
Sterimol/B4: 5.27438	Sterimol/L: 11.0807

Surface and Volume Properties
Accessible surface: 367.477	Positive charged surface: 177.251	Negative charged surface: 190.226	Volume: 175
Hydrophobic surface: 241.662	Hydrophilic surface: 125.815

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

MMs03761530
PUBCHEM-ZINC06485384