MMsINC Database Search


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MMsINC code: MMs02159223

Type: Ionized
Formula: C₁₃H₁₄O₄S₂-2

SMILES:

S(C(SCC(=O)[O-])(C)c1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C13H16O4S2/c1-9-3-5-10(6-4-9)13(2,18-7-11(14)15)19-8-12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2569 kcal/mol

Physical Properties
Molecular Weight: 298.383 g/mol	logS: -4.71187	SlogP: 0.44542	Reactive groups: 0

Topological Properties
Globularity: 0.269855	Sterimol/B1: 2.89826	Sterimol/B2: 3.5301	Sterimol/B3: 4.36717
Sterimol/B4: 8.8796	Sterimol/L: 13.1995

Surface and Volume Properties
Accessible surface: 501.936	Positive charged surface: 228.561	Negative charged surface: 273.375	Volume: 267.5
Hydrophobic surface: 262.952	Hydrophilic surface: 238.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02159222
MAYBRIDGE-ZINC02160627