MMsINC Database Search


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MMsINC code: MMs02484650

Type: Neutral
Formula: C₁₀H₁₄O₃S

SMILES:

S(=O)(Cc1ccccc1)CC(O)CO

InChI:

InChI=1/C10H14O3S/c11-6-10(12)8-14(13)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0436 kcal/mol

Physical Properties
Molecular Weight: 214.285 g/mol	logS: -1.21401	SlogP: 0.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0526476	Sterimol/B1: 2.41491	Sterimol/B2: 3.55744	Sterimol/B3: 3.75094
Sterimol/B4: 3.811	Sterimol/L: 14.9769

Surface and Volume Properties
Accessible surface: 430.847	Positive charged surface: 285.967	Negative charged surface: 144.88	Volume: 201.625
Hydrophobic surface: 318.918	Hydrophilic surface: 111.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.