MMsINC Database Search


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MMsINC code: MMs00510849

Type: Neutral
Formula: C₁₂H₁₀OS

SMILES:

s1cccc1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C12H10OS/c1-9-4-6-10(7-5-9)12(13)11-3-2-8-14-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.612 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -3.73828	SlogP: 3.28752	Reactive groups: 0

Topological Properties
Globularity: 0.0196355	Sterimol/B1: 2.58696	Sterimol/B2: 2.59887	Sterimol/B3: 3.13859
Sterimol/B4: 4.94976	Sterimol/L: 13.4325

Surface and Volume Properties
Accessible surface: 401.425	Positive charged surface: 191.163	Negative charged surface: 210.262	Volume: 196.375
Hydrophobic surface: 364.975	Hydrophilic surface: 36.45

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.