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MMsINC code: MMs03537108

Type: Neutral
Formula: C₈H₆O₄S₂

SMILES:

Sc1cc(C(O)=O)c(S)cc1C(O)=O

InChI:

InChI=1/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5841 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: -3.35964	SlogP: 1.6604	Reactive groups: 0

Topological Properties
Globularity: 0.0169336	Sterimol/B1: 2.48017	Sterimol/B2: 2.78247	Sterimol/B3: 3.59289
Sterimol/B4: 6.05312	Sterimol/L: 11.5275

Surface and Volume Properties
Accessible surface: 379.03	Positive charged surface: 194.293	Negative charged surface: 184.737	Volume: 179
Hydrophobic surface: 124.676	Hydrophilic surface: 254.354

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03537109
PUBCHEM-ZINC06091132