MMsINC Database Search


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MMsINC code: MMs02883227

Type: Ionized
Formula: C₁₀H₇O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(cc(O)cc2)ccc1

InChI:

InChI=1/C10H8O4S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/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)=39.5538 kcal/mol

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

Topological Properties
Globularity: 0.0252156	Sterimol/B1: 2.53869	Sterimol/B2: 3.04761	Sterimol/B3: 3.04792
Sterimol/B4: 6.42754	Sterimol/L: 11.4767

Surface and Volume Properties
Accessible surface: 373.57	Positive charged surface: 141.983	Negative charged surface: 221.017	Volume: 181.125
Hydrophobic surface: 220.601	Hydrophilic surface: 152.969

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:

MMs02883226
PUBCHEM-ZINC02187161