MMsINC Database Search


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MMsINC code: MMs00021799

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(Oc1cc2c(cc1)cccc2)(O)(=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8494 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -3.44561	SlogP: 1.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0504257	Sterimol/B1: 2.64951	Sterimol/B2: 3.16301	Sterimol/B3: 4.02244
Sterimol/B4: 4.32496	Sterimol/L: 12.5077

Surface and Volume Properties
Accessible surface: 392.028	Positive charged surface: 170.694	Negative charged surface: 210.263	Volume: 183
Hydrophobic surface: 259.441	Hydrophilic surface: 132.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00021800
ALFAAESAR-ZINC01681590