MMsINC Database Search


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MMsINC code: MMs00049804

Type: Ionized
Formula: C₁₀H₇O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(O)cc2)cc1

InChI:

InChI=1/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1052 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.0224	SlogP: 1.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0192032	Sterimol/B1: 2.53248	Sterimol/B2: 2.54183	Sterimol/B3: 3.22226
Sterimol/B4: 5.91563	Sterimol/L: 12.3177

Surface and Volume Properties
Accessible surface: 373.159	Positive charged surface: 140.145	Negative charged surface: 223.901	Volume: 179.75
Hydrophobic surface: 211.145	Hydrophilic surface: 162.014

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

MMs00049803
APOLLO-ZINC01687253