MMsINC Database Search


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MMsINC code: MMs02273274

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

S(Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C14H14OS/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6145 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -4.22456	SlogP: 4.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0587133	Sterimol/B1: 2.51864	Sterimol/B2: 3.13099	Sterimol/B3: 3.53679
Sterimol/B4: 4.25188	Sterimol/L: 16.567

Surface and Volume Properties
Accessible surface: 473.439	Positive charged surface: 283.906	Negative charged surface: 189.533	Volume: 231.875
Hydrophobic surface: 428.988	Hydrophilic surface: 44.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.