MMsINC Database Search


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MMsINC code: MMs02316976

Type: Ionized
Formula: C₁₀H₇O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2cc(O)c(O)cc2cc1

InChI:

InChI=1/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/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)=36.1827 kcal/mol

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

Topological Properties
Globularity: 0.0174197	Sterimol/B1: 2.56463	Sterimol/B2: 2.99039	Sterimol/B3: 3.09617
Sterimol/B4: 5.68805	Sterimol/L: 12.4768

Surface and Volume Properties
Accessible surface: 395.26	Positive charged surface: 150.191	Negative charged surface: 232.613	Volume: 186
Hydrophobic surface: 194.336	Hydrophilic surface: 200.924

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:

MMs02316975
NCID-ZINC01683365