MMsINC Database Search


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MMsINC code: MMs02418496

Type: Neutral
Formula: C₁₃H₁₀OS

SMILES:

s1cccc1C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1728 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -3.77018	SlogP: 3.6442	Reactive groups: 1

Topological Properties
Globularity: 0.0478615	Sterimol/B1: 2.49816	Sterimol/B2: 2.79002	Sterimol/B3: 2.9541
Sterimol/B4: 5.76976	Sterimol/L: 13.6206

Surface and Volume Properties
Accessible surface: 416.764	Positive charged surface: 199.331	Negative charged surface: 217.433	Volume: 209
Hydrophobic surface: 402.284	Hydrophilic surface: 14.48

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.