MMsINC Database Search


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MMsINC code: MMs02229581

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SC(=O)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O2S/c16-14(18)11-15(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2977 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.18149	SlogP: 3.0805	Reactive groups: 0

Topological Properties
Globularity: 0.324022	Sterimol/B1: 2.27917	Sterimol/B2: 3.51304	Sterimol/B3: 4.30028
Sterimol/B4: 8.2917	Sterimol/L: 11.5119

Surface and Volume Properties
Accessible surface: 462.222	Positive charged surface: 229.653	Negative charged surface: 232.568	Volume: 248
Hydrophobic surface: 362.279	Hydrophilic surface: 99.943

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.