MMsINC Database Search


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MMsINC code: MMs02250501

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

s1cc(c2c1cccc2)C(=O)CC

InChI:

InChI=1/C11H10OS/c1-2-10(12)9-7-13-11-6-4-3-5-8(9)11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9501 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -3.39935	SlogP: 3.494	Reactive groups: 0

Topological Properties
Globularity: 0.0165022	Sterimol/B1: 2.3777	Sterimol/B2: 2.37783	Sterimol/B3: 3.24878
Sterimol/B4: 5.62248	Sterimol/L: 12.6939

Surface and Volume Properties
Accessible surface: 386.814	Positive charged surface: 193.585	Negative charged surface: 186.69	Volume: 183.625
Hydrophobic surface: 340.616	Hydrophilic surface: 46.198

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.