MMsINC Database Search


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MMsINC code: MMs03768854

Type: Neutral
Formula: C₁₀H₁₂O₃S

SMILES:

S(OCC)(=O)(=O)\C=C/c1ccccc1

InChI:

InChI=1/C10H12O3S/c1-2-13-14(11,12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4046 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -2.32395	SlogP: 2.0236	Reactive groups: 0

Topological Properties
Globularity: 0.115805	Sterimol/B1: 2.33218	Sterimol/B2: 3.7251	Sterimol/B3: 3.99442
Sterimol/B4: 4.43702	Sterimol/L: 13.1116

Surface and Volume Properties
Accessible surface: 404.601	Positive charged surface: 232.819	Negative charged surface: 171.782	Volume: 192.25
Hydrophobic surface: 327.809	Hydrophilic surface: 76.792

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.