MMsINC Database Search


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MMsINC code: MMs02628401

Type: Neutral
Formula: C₉H₁₀OS

SMILES:

S1CC(Oc2ccccc2)C1

InChI:

InChI=1/C9H10OS/c1-2-4-8(5-3-1)10-9-6-11-7-9/h1-5,9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1247 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -2.57598	SlogP: 2.1808	Reactive groups: 0

Topological Properties
Globularity: 0.0854592	Sterimol/B1: 2.71571	Sterimol/B2: 3.43553	Sterimol/B3: 3.44401
Sterimol/B4: 4.31477	Sterimol/L: 11.4071

Surface and Volume Properties
Accessible surface: 360.929	Positive charged surface: 126.321	Negative charged surface: 148.15	Volume: 163.25
Hydrophobic surface: 275.82	Hydrophilic surface: 85.109

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.