MMsINC Database Search


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MMsINC code: MMs02159220

Type: Neutral
Formula: C₁₂H₁₄O₄S₂

SMILES:

S(C(SCC(O)=O)(C)c1ccccc1)CC(O)=O

InChI:

InChI=1/C12H14O4S2/c1-12(17-7-10(13)14,18-8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9778 kcal/mol

Physical Properties
Molecular Weight: 286.372 g/mol	logS: -3.71705	SlogP: 2.8064	Reactive groups: 0

Topological Properties
Globularity: 0.198443	Sterimol/B1: 2.27697	Sterimol/B2: 2.49074	Sterimol/B3: 5.55598
Sterimol/B4: 8.2023	Sterimol/L: 13.6062

Surface and Volume Properties
Accessible surface: 485.081	Positive charged surface: 267.422	Negative charged surface: 217.659	Volume: 253.125
Hydrophobic surface: 239.013	Hydrophilic surface: 246.068

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

MMs02159221
MAYBRIDGE-ZINC02160621