MMsINC Database Search


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MMsINC code: MMs02416115

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S1(=O)(=O)CCc2c(C=C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2493 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.92605	SlogP: 1.62817	Reactive groups: 0

Topological Properties
Globularity: 0.194799	Sterimol/B1: 3.08789	Sterimol/B2: 3.45672	Sterimol/B3: 3.46837
Sterimol/B4: 4.87192	Sterimol/L: 10.1804

Surface and Volume Properties
Accessible surface: 354.903	Positive charged surface: 189.679	Negative charged surface: 165.224	Volume: 174.25
Hydrophobic surface: 293.057	Hydrophilic surface: 61.846

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.