MMsINC Database Search


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MMsINC code: MMs02315468

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(Oc1c2c(ccc1)cccc2)(O)(=O)=O

InChI:

InChI=1/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)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)=39.5979 kcal/mol

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

Topological Properties
Globularity: 0.0656818	Sterimol/B1: 2.82858	Sterimol/B2: 2.98341	Sterimol/B3: 3.45494
Sterimol/B4: 6.07693	Sterimol/L: 10.9336

Surface and Volume Properties
Accessible surface: 381.547	Positive charged surface: 167.856	Negative charged surface: 205.387	Volume: 181.375
Hydrophobic surface: 258.391	Hydrophilic surface: 123.156

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

MMs02315469
NCID-ZINC01681589