MMsINC Database Search


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MMsINC code: MMs02318277

Type: Neutral
Formula: C₁₁H₁₂O₅S₂

SMILES:

S(C(SCC(O)=O)c1ccccc1O)CC(O)=O

InChI:

InChI=1/C11H12O5S2/c12-8-4-2-1-3-7(8)11(17-5-9(13)14)18-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3678 kcal/mol

Physical Properties
Molecular Weight: 288.344 g/mol	logS: -2.85266	SlogP: 2.1219	Reactive groups: 0

Topological Properties
Globularity: 0.119373	Sterimol/B1: 3.05288	Sterimol/B2: 3.71967	Sterimol/B3: 4.5948
Sterimol/B4: 6.60851	Sterimol/L: 13.6344

Surface and Volume Properties
Accessible surface: 476.721	Positive charged surface: 274.464	Negative charged surface: 202.256	Volume: 239.375
Hydrophobic surface: 212.202	Hydrophilic surface: 264.519

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02318278
NCID-ZINC01685025