MMsINC Database Search


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MMsINC code: MMs03521884

Type: Ionized
Formula: C₁₁H₉O₅S-

SMILES:

S(=O)(=O)([O-])c1c(C)c(O)c2c(cccc2)c1O

InChI:

InChI=1/C11H10O5S/c1-6-9(12)7-4-2-3-5-8(7)10(13)11(6)17(14,15)16/h2-5,12-13H,1H3,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4731 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -2.82092	SlogP: 1.46352	Reactive groups: 0

Topological Properties
Globularity: 0.0292909	Sterimol/B1: 2.97915	Sterimol/B2: 3.0219	Sterimol/B3: 3.06146
Sterimol/B4: 6.32642	Sterimol/L: 11.4261

Surface and Volume Properties
Accessible surface: 396.296	Positive charged surface: 169.901	Negative charged surface: 217.14	Volume: 203.75
Hydrophobic surface: 240.085	Hydrophilic surface: 156.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03521883
PUBCHEM-ZINC06068971