MMsINC Database Search


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MMsINC code: MMs03801924

Type: Neutral
Formula: C₁₂H₁₁FO₂S₂

SMILES:

S1SC(=CC=C1COc1ccccc1F)CO

InChI:

InChI=1/C12H11FO2S2/c13-11-3-1-2-4-12(11)15-8-10-6-5-9(7-14)16-17-10/h1-6,14H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8822 kcal/mol

Physical Properties
Molecular Weight: 270.348 g/mol	logS: -4.91496	SlogP: 3.3596	Reactive groups: 1

Topological Properties
Globularity: 0.0295553	Sterimol/B1: 2.44993	Sterimol/B2: 2.83372	Sterimol/B3: 3.72096
Sterimol/B4: 5.17559	Sterimol/L: 16.2298

Surface and Volume Properties
Accessible surface: 480.724	Positive charged surface: 232.636	Negative charged surface: 248.088	Volume: 232.5
Hydrophobic surface: 410.071	Hydrophilic surface: 70.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.