MMsINC Database Search


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MMsINC code: MMs00021631

Type: Neutral
Formula: C₁₂H₁₀O₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6695 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.86133	SlogP: 2.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0162616	Sterimol/B1: 2.71306	Sterimol/B2: 2.87087	Sterimol/B3: 3.62704
Sterimol/B4: 3.62741	Sterimol/L: 14.1186

Surface and Volume Properties
Accessible surface: 422.893	Positive charged surface: 168.839	Negative charged surface: 242.982	Volume: 204.375
Hydrophobic surface: 303.013	Hydrophilic surface: 119.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00021632
ALFAAESAR-ZINC01661217