MMsINC Database Search


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MMsINC code: MMs02824923

Type: Ionized
Formula: C₁₀H₇O₅S-

SMILES:

S(=O)(=O)([O-])c1c2c(c(O)cc1)c(O)ccc2

InChI:

InChI=1/C10H8O5S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/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)=38.7516 kcal/mol

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

Topological Properties
Globularity: 0.0279831	Sterimol/B1: 2.56889	Sterimol/B2: 3.04811	Sterimol/B3: 3.04911
Sterimol/B4: 7.43373	Sterimol/L: 11.0443

Surface and Volume Properties
Accessible surface: 369.35	Positive charged surface: 145.883	Negative charged surface: 214.184	Volume: 188
Hydrophobic surface: 196.367	Hydrophilic surface: 172.983

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

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Parent related molecule:

MMs02824922
PUBCHEM-ZINC01848665