MMsINC Database Search


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MMsINC code: MMs02214511

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S1(=O)(=O)CC(c2ccccc2)=C1C

InChI:

InChI=1/C10H10O2S/c1-8-10(7-13(8,11)12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0831 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.20677	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.157866	Sterimol/B1: 2.0669	Sterimol/B2: 2.56391	Sterimol/B3: 4.23117
Sterimol/B4: 5.65561	Sterimol/L: 11.5552

Surface and Volume Properties
Accessible surface: 384.967	Positive charged surface: 169.064	Negative charged surface: 181.207	Volume: 177.75
Hydrophobic surface: 286.344	Hydrophilic surface: 98.623

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.