MMsINC Database Search


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MMsINC code: MMs02998469

Type: Ionized
Formula: C₁₀H₁₃O₆S-

SMILES:

S(=O)(=O)([O-])CC(O)COc1cc(OC)ccc1

InChI:

InChI=1/C10H14O6S/c1-15-9-3-2-4-10(5-9)16-6-8(11)7-17(12,13)14/h2-5,8,11H,6-7H2,1H3,(H,12,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.909 kcal/mol

Physical Properties
Molecular Weight: 261.274 g/mol	logS: -1.37517	SlogP: -0.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0279833	Sterimol/B1: 2.40039	Sterimol/B2: 3.1447	Sterimol/B3: 3.39349
Sterimol/B4: 5.47548	Sterimol/L: 15.9942

Surface and Volume Properties
Accessible surface: 462.973	Positive charged surface: 260.796	Negative charged surface: 202.177	Volume: 218.25
Hydrophobic surface: 308.47	Hydrophilic surface: 154.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02998468
PUBCHEM-ZINC03130440