MMsINC Database Search


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MMsINC code: MMs03413048

Type: Ionized
Formula: C₁₀H₇O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(O)cc2)c1

InChI:

InChI=1/C10H8O5S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,11-12H,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7335 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -2.66045	SlogP: 1.1551	Reactive groups: 0

Topological Properties
Globularity: 0.0215907	Sterimol/B1: 2.69404	Sterimol/B2: 3.18089	Sterimol/B3: 4.32285
Sterimol/B4: 4.47468	Sterimol/L: 11.9733

Surface and Volume Properties
Accessible surface: 389.519	Positive charged surface: 148.257	Negative charged surface: 230.671	Volume: 185.5
Hydrophobic surface: 186.395	Hydrophilic surface: 203.124

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:

MMs03413047
PUBCHEM-ZINC05845004