MMsINC Database Search


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MMsINC code: MMs03484091

Type: Neutral
Formula: C₁₁H₁₆O₂S

SMILES:

S(C(C)c1cc(OC)c(O)cc1)CC

InChI:

InChI=1/C11H16O2S/c1-4-14-8(2)9-5-6-10(12)11(7-9)13-3/h5-8,12H,4H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.948 kcal/mol

Physical Properties
Molecular Weight: 212.313 g/mol	logS: -2.69317	SlogP: 3.3104	Reactive groups: 0

Topological Properties
Globularity: 0.111991	Sterimol/B1: 2.43463	Sterimol/B2: 4.05221	Sterimol/B3: 5.03302
Sterimol/B4: 5.28631	Sterimol/L: 13.2024

Surface and Volume Properties
Accessible surface: 442.366	Positive charged surface: 313.164	Negative charged surface: 129.202	Volume: 215.25
Hydrophobic surface: 317.921	Hydrophilic surface: 124.445

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