MMsINC Database Search


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MMsINC code: MMs03801919

Type: Neutral
Formula: C₁₂H₁₂O₃S₂

SMILES:

S1SC(=CC=C1COc1ccccc1O)CO

InChI:

InChI=1/C12H12O3S2/c13-7-9-5-6-10(17-16-9)8-15-12-4-2-1-3-11(12)14/h1-6,13-14H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.924 kcal/mol

Physical Properties
Molecular Weight: 268.357 g/mol	logS: -4.25803	SlogP: 2.9261	Reactive groups: 1

Topological Properties
Globularity: 0.0292631	Sterimol/B1: 2.49829	Sterimol/B2: 3.52784	Sterimol/B3: 4.00003
Sterimol/B4: 4.49164	Sterimol/L: 16.2189

Surface and Volume Properties
Accessible surface: 488.949	Positive charged surface: 258.451	Negative charged surface: 230.498	Volume: 237.125
Hydrophobic surface: 368.418	Hydrophilic surface: 120.531

Pharmacophoric Properties
Hydrogen bond donors: 2	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.