MMsINC Database Search


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MMsINC code: MMs02365816

Type: Neutral
Formula: C₁₄H₁₄O₃S

SMILES:

S(OC)(=O)(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14O3S/c1-17-18(15,16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7072 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.49207	SlogP: 2.8477	Reactive groups: 0

Topological Properties
Globularity: 0.292903	Sterimol/B1: 2.3756	Sterimol/B2: 3.82723	Sterimol/B3: 4.09028
Sterimol/B4: 8.13782	Sterimol/L: 11.2968

Surface and Volume Properties
Accessible surface: 450.838	Positive charged surface: 250.297	Negative charged surface: 200.542	Volume: 241.5
Hydrophobic surface: 388.623	Hydrophilic surface: 62.215

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.