MMsINC Database Search


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MMsINC code: MMs02544054

Type: Neutral
Formula: C₉H₁₂O₂S

SMILES:

S(CCO)c1cc(OC)ccc1

InChI:

InChI=1/C9H12O2S/c1-11-8-3-2-4-9(7-8)12-6-5-10/h2-4,7,10H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.097 kcal/mol

Physical Properties
Molecular Weight: 184.259 g/mol	logS: -2.25412	SlogP: 1.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0167439	Sterimol/B1: 2.37531	Sterimol/B2: 2.37684	Sterimol/B3: 3.27823
Sterimol/B4: 4.6241	Sterimol/L: 14.4572

Surface and Volume Properties
Accessible surface: 395.575	Positive charged surface: 269.612	Negative charged surface: 125.963	Volume: 180
Hydrophobic surface: 296.908	Hydrophilic surface: 98.667

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.