MMsINC Database Search


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MMsINC code: MMs01082591

Type: Neutral
Formula: C₁₁H₁₄O₅S

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6925 kcal/mol

Physical Properties
Molecular Weight: 258.294 g/mol	logS: -1.99629	SlogP: 1.0985	Reactive groups: 1

Topological Properties
Globularity: 0.110569	Sterimol/B1: 2.5823	Sterimol/B2: 3.18521	Sterimol/B3: 4.21652
Sterimol/B4: 5.50168	Sterimol/L: 14.7496

Surface and Volume Properties
Accessible surface: 457.286	Positive charged surface: 272.933	Negative charged surface: 184.353	Volume: 224.625
Hydrophobic surface: 311.061	Hydrophilic surface: 146.225

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01082592
CHEMSTAR-ZINC02980547