MMsINC Database Search


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MMsINC code: MMs03878121

Type: Neutral
Formula: C₉H₁₂O₂S

SMILES:

SCCOc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2446 kcal/mol

Physical Properties
Molecular Weight: 184.259 g/mol	logS: -2.4741	SlogP: 2.0038	Reactive groups: 1

Topological Properties
Globularity: 0.017968	Sterimol/B1: 2.37507	Sterimol/B2: 2.37694	Sterimol/B3: 2.9428
Sterimol/B4: 4.92676	Sterimol/L: 14.4598

Surface and Volume Properties
Accessible surface: 404.571	Positive charged surface: 269.127	Negative charged surface: 135.444	Volume: 180.875
Hydrophobic surface: 333.023	Hydrophilic surface: 71.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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.