MMsINC Database Search


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MMsINC code: MMs03214355

Type: Neutral
Formula: C₉H₁₀OS

SMILES:

S(=O)(Cc1ccccc1)C=C

InChI:

InChI=1/C9H10OS/c1-2-11(10)8-9-6-4-3-5-7-9/h2-7H,1,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7846 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.88207	SlogP: 2.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0762569	Sterimol/B1: 2.55073	Sterimol/B2: 3.64337	Sterimol/B3: 3.68155
Sterimol/B4: 3.68368	Sterimol/L: 12.8197

Surface and Volume Properties
Accessible surface: 371.65	Positive charged surface: 203.166	Negative charged surface: 168.484	Volume: 166
Hydrophobic surface: 290.661	Hydrophilic surface: 80.989

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.