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MMsINC code: MMs01796695

Type: Ionized
Formula: C₁₂H₁₄O₄S-2

SMILES:

s1c(ccc1C(=O)[O-])CCCCCCC(=O)[O-]

InChI:

InChI=1/C12H16O4S/c13-11(14)6-4-2-1-3-5-9-7-8-10(17-9)12(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5263 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -3.18154	SlogP: 0.35447	Reactive groups: 0

Topological Properties
Globularity: 0.0493713	Sterimol/B1: 2.37242	Sterimol/B2: 2.39341	Sterimol/B3: 4.05714
Sterimol/B4: 5.11704	Sterimol/L: 17.688

Surface and Volume Properties
Accessible surface: 495.642	Positive charged surface: 260.269	Negative charged surface: 235.373	Volume: 235
Hydrophobic surface: 304.436	Hydrophilic surface: 191.206

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

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Parent related molecule:

MMs01796694
IBS-ZINC02155501