MMsINC Database Search


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MMsINC code: MMs00052792

Type: Neutral
Formula: C₁₁H₈OS

SMILES:

s1cc(cc1)-c1ccccc1C=O

InChI:

InChI=1/C11H8OS/c12-7-9-3-1-2-4-11(9)10-5-6-13-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5015 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -3.47112	SlogP: 3.2276	Reactive groups: 1

Topological Properties
Globularity: 0.0676677	Sterimol/B1: 2.63532	Sterimol/B2: 3.04497	Sterimol/B3: 3.55292
Sterimol/B4: 5.4336	Sterimol/L: 11.274

Surface and Volume Properties
Accessible surface: 366.937	Positive charged surface: 163.446	Negative charged surface: 203.492	Volume: 178.875
Hydrophobic surface: 312.25	Hydrophilic surface: 54.687

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.