MMsINC Database Search


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MMsINC code: MMs02307202

Type: Ionized
Formula: C₁₁H₁₃O₄S-

SMILES:

s1cccc1CC(C(=O)[O-])C(OCCC)=O

InChI:

InChI=1/C11H14O4S/c1-2-5-15-11(14)9(10(12)13)7-8-4-3-6-16-8/h3-4,6,9H,2,5,7H2,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.05942 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -2.1765	SlogP: 0.60987	Reactive groups: 0

Topological Properties
Globularity: 0.0679075	Sterimol/B1: 3.33103	Sterimol/B2: 3.34347	Sterimol/B3: 3.93639
Sterimol/B4: 4.47718	Sterimol/L: 15.4781

Surface and Volume Properties
Accessible surface: 467.453	Positive charged surface: 249.997	Negative charged surface: 217.456	Volume: 221
Hydrophobic surface: 343.328	Hydrophilic surface: 124.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02307201
NCID-ZINC01671215