MMsINC Database Search


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MMsINC code: MMs01082592

Type: Ionized
Formula: C₁₁H₁₃O₅S-

SMILES:

S(=O)(=O)([O-])C(CC(OCC)=O)c1ccccc1

InChI:

InChI=1/C11H14O5S/c1-2-16-11(12)8-10(17(13,14)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6641 kcal/mol

Physical Properties
Molecular Weight: 257.286 g/mol	logS: -2.06781	SlogP: 1.3216	Reactive groups: 1

Topological Properties
Globularity: 0.0916757	Sterimol/B1: 3.1863	Sterimol/B2: 3.3619	Sterimol/B3: 4.34299
Sterimol/B4: 4.37436	Sterimol/L: 14.7724

Surface and Volume Properties
Accessible surface: 458.745	Positive charged surface: 241.197	Negative charged surface: 217.549	Volume: 222.25
Hydrophobic surface: 309.967	Hydrophilic surface: 148.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01082591
CHEMSTAR-ZINC02980547