MMsINC Database Search


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MMsINC code: MMs03219268

Type: Neutral
Formula: C₁₁H₁₂O₅S

SMILES:

S(=O)(COC(=O)c1ccccc1OC(=O)C)C

InChI:

InChI=1/C11H12O5S/c1-8(12)16-10-6-4-3-5-9(10)11(13)15-7-17(2)14/h3-6H,7H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8822 kcal/mol

Physical Properties
Molecular Weight: 256.278 g/mol	logS: -2.08628	SlogP: 1.1047	Reactive groups: 0

Topological Properties
Globularity: 0.062313	Sterimol/B1: 1.99855	Sterimol/B2: 3.05009	Sterimol/B3: 3.52728
Sterimol/B4: 8.74917	Sterimol/L: 13.291

Surface and Volume Properties
Accessible surface: 464.043	Positive charged surface: 285.549	Negative charged surface: 178.494	Volume: 222.375
Hydrophobic surface: 378.163	Hydrophilic surface: 85.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.