MMsINC Database Search


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MMsINC code: MMs03164689

Type: Neutral
Formula: C₁₂H₁₀O₃S₂

SMILES:

s1cccc1C(=O)CS(=O)(=O)c1ccccc1

InChI:

InChI=1/C12H10O3S2/c13-11(12-7-4-8-16-12)9-17(14,15)10-5-2-1-3-6-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.167 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.43149	SlogP: 2.4047	Reactive groups: 0

Topological Properties
Globularity: 0.0819398	Sterimol/B1: 3.14279	Sterimol/B2: 3.61705	Sterimol/B3: 3.62034
Sterimol/B4: 4.86703	Sterimol/L: 14.877

Surface and Volume Properties
Accessible surface: 456.259	Positive charged surface: 189.202	Negative charged surface: 267.057	Volume: 226.625
Hydrophobic surface: 372.781	Hydrophilic surface: 83.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.