MMsINC Database Search


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MMsINC code: MMs00045061

Type: Neutral
Formula: C₁₁H₈OS

SMILES:

s1cccc1-c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.42 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -3.43992	SlogP: 3.2276	Reactive groups: 1

Topological Properties
Globularity: 7.27172e-07	Sterimol/B1: 2.18345	Sterimol/B2: 2.18655	Sterimol/B3: 3.07773
Sterimol/B4: 4.41506	Sterimol/L: 12.9244

Surface and Volume Properties
Accessible surface: 373.562	Positive charged surface: 173.861	Negative charged surface: 199.701	Volume: 180.125
Hydrophobic surface: 311.768	Hydrophilic surface: 61.794

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.