MMsINC Database Search


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MMsINC code: MMs03023661

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S1CCOC1c1ccc(OC)cc1

InChI:

InChI=1/C10H12O2S/c1-11-9-4-2-8(3-5-9)10-12-6-7-13-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9227 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.57291	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0435344	Sterimol/B1: 2.41664	Sterimol/B2: 3.03512	Sterimol/B3: 3.32998
Sterimol/B4: 5.30121	Sterimol/L: 13.1635

Surface and Volume Properties
Accessible surface: 395.615	Positive charged surface: 272.118	Negative charged surface: 123.497	Volume: 189.375
Hydrophobic surface: 330.462	Hydrophilic surface: 65.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.