MMsINC Database Search


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MMsINC code: MMs02303066

Type: Ionized
Formula: C₁₀H₁₁O₅S-

SMILES:

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

InChI:

InChI=1/C10H12O5S/c1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9573 kcal/mol

Physical Properties
Molecular Weight: 243.259 g/mol	logS: -2.18589	SlogP: 0.9315	Reactive groups: 0

Topological Properties
Globularity: 0.156947	Sterimol/B1: 2.32963	Sterimol/B2: 3.41125	Sterimol/B3: 3.9872
Sterimol/B4: 5.58091	Sterimol/L: 13.2379

Surface and Volume Properties
Accessible surface: 429.739	Positive charged surface: 215.944	Negative charged surface: 213.795	Volume: 204
Hydrophobic surface: 283.603	Hydrophilic surface: 146.136

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:

MMs02303065
NCID-ZINC01666929