MMsINC Database Search


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MMsINC code: MMs03524987

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

s1cc(c2c1cc(cc2)C(=O)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.088 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -3.35805	SlogP: 3.41232	Reactive groups: 0

Topological Properties
Globularity: 0.01667	Sterimol/B1: 2.38132	Sterimol/B2: 2.47518	Sterimol/B3: 2.51361
Sterimol/B4: 5.88664	Sterimol/L: 12.0139

Surface and Volume Properties
Accessible surface: 379.712	Positive charged surface: 179.396	Negative charged surface: 195.303	Volume: 185
Hydrophobic surface: 338.182	Hydrophilic surface: 41.53

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.