MMsINC Database Search


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MMsINC code: MMs02368865

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S1(=O)(=O)CC(=C1)c1ccccc1

InChI:

InChI=1/C9H8O2S/c10-12(11)6-9(7-12)8-4-2-1-3-5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9184 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -1.90061	SlogP: 1.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0847353	Sterimol/B1: 3.26602	Sterimol/B2: 3.36135	Sterimol/B3: 3.59235
Sterimol/B4: 3.63421	Sterimol/L: 11.5802

Surface and Volume Properties
Accessible surface: 363.15	Positive charged surface: 142.62	Negative charged surface: 184.886	Volume: 161.125
Hydrophobic surface: 262.988	Hydrophilic surface: 100.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.