MMsINC Database Search


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MMsINC code: MMs03194524

Type: Ionized
Formula: C₁₁H₁₀O₄S-2

SMILES:

S(C(CC)C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H12O4S/c1-2-8(11(14)15)16-9-6-4-3-5-7(9)10(12)13/h3-6,8H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7267 kcal/mol

Physical Properties
Molecular Weight: 238.263 g/mol	logS: -3.4214	SlogP: -0.3293	Reactive groups: 0

Topological Properties
Globularity: 0.114345	Sterimol/B1: 2.39035	Sterimol/B2: 3.37166	Sterimol/B3: 4.69092
Sterimol/B4: 6.50581	Sterimol/L: 11.0399

Surface and Volume Properties
Accessible surface: 414.929	Positive charged surface: 183.928	Negative charged surface: 231.001	Volume: 208.875
Hydrophobic surface: 228.219	Hydrophilic surface: 186.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03194523
PUBCHEM-ZINC05059320