MMsINC Database Search


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MMsINC code: MMs02668099

Type: Neutral
Formula: C₁₀H₁₂O₃S

SMILES:

S1(OCC(CO1)Cc1ccccc1)=O

InChI:

InChI=1/C10H12O3S/c11-14-12-7-10(8-13-14)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5552 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -2.41485	SlogP: 1.47077	Reactive groups: 0

Topological Properties
Globularity: 0.106476	Sterimol/B1: 2.967	Sterimol/B2: 3.43024	Sterimol/B3: 3.59122
Sterimol/B4: 4.11723	Sterimol/L: 12.0016

Surface and Volume Properties
Accessible surface: 380.605	Positive charged surface: 236.898	Negative charged surface: 143.707	Volume: 187.125
Hydrophobic surface: 284.37	Hydrophilic surface: 96.235

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.