MMsINC Database Search


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MMsINC code: MMs00864627

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

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

InChI:

InChI=1/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.826 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.82705	SlogP: 1.7123	Reactive groups: 0

Topological Properties
Globularity: 0.153562	Sterimol/B1: 3.31538	Sterimol/B2: 3.48129	Sterimol/B3: 3.77353
Sterimol/B4: 4.24201	Sterimol/L: 11.6505

Surface and Volume Properties
Accessible surface: 374.227	Positive charged surface: 180.367	Negative charged surface: 193.86	Volume: 175.375
Hydrophobic surface: 284.795	Hydrophilic surface: 89.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.