MMsINC Database Search


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MMsINC code: MMs00045044

Type: Neutral
Formula: C₁₁H₈OS

SMILES:

s1c(ccc1C=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2229 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -3.59284	SlogP: 3.2276	Reactive groups: 1

Topological Properties
Globularity: 3.38597e-07	Sterimol/B1: 2.18034	Sterimol/B2: 2.18966	Sterimol/B3: 3.60858
Sterimol/B4: 3.83382	Sterimol/L: 12.924

Surface and Volume Properties
Accessible surface: 380.187	Positive charged surface: 174.156	Negative charged surface: 206.031	Volume: 180.5
Hydrophobic surface: 315.111	Hydrophilic surface: 65.076

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.