MMsINC Database Search


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MMsINC code: MMs01813801

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S1(=O)(=O)CC(=CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2508 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.13386	SlogP: 1.4984	Reactive groups: 0

Topological Properties
Globularity: 0.117148	Sterimol/B1: 3.24362	Sterimol/B2: 3.4859	Sterimol/B3: 3.5244
Sterimol/B4: 3.54869	Sterimol/L: 12.0672

Surface and Volume Properties
Accessible surface: 381.595	Positive charged surface: 210.066	Negative charged surface: 171.529	Volume: 176.125
Hydrophobic surface: 291.794	Hydrophilic surface: 89.801

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.