MMsINC Database Search


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MMsINC code: MMs03321793

Type: Neutral
Formula: C₉H₁₀OS

SMILES:

S1CC1COc1ccccc1

InChI:

InChI=1/C9H10OS/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7963 kcal/mol

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

Topological Properties
Globularity: 0.0461401	Sterimol/B1: 2.71057	Sterimol/B2: 3.40457	Sterimol/B3: 3.56895
Sterimol/B4: 3.92569	Sterimol/L: 11.9903

Surface and Volume Properties
Accessible surface: 371.208	Positive charged surface: 194.647	Negative charged surface: 176.561	Volume: 164.875
Hydrophobic surface: 308.457	Hydrophilic surface: 62.751

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