MMsINC Database Search


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MMsINC code: MMs03443474

Type: Neutral
Formula: C₁₀H₁₂OS

SMILES:

S(C)C1CCOc2c1cccc2

InChI:

InChI=1/C10H12OS/c1-12-10-6-7-11-9-5-3-2-4-8(9)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)=35.3708 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -2.75131	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0589298	Sterimol/B1: 2.68433	Sterimol/B2: 2.88439	Sterimol/B3: 3.03719
Sterimol/B4: 6.04589	Sterimol/L: 11.4192

Surface and Volume Properties
Accessible surface: 367.87	Positive charged surface: 230.408	Negative charged surface: 137.462	Volume: 177.25
Hydrophobic surface: 329.92	Hydrophilic surface: 37.95

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.