MMsINC Database Search


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MMsINC code: MMs02214341

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

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

InChI:

InChI=1/C9H10O2S/c10-12(11)6-9(7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5395 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -1.55448	SlogP: 1.1986	Reactive groups: 0

Topological Properties
Globularity: 0.107722	Sterimol/B1: 3.30428	Sterimol/B2: 3.52743	Sterimol/B3: 3.55593
Sterimol/B4: 4.14805	Sterimol/L: 11.4511

Surface and Volume Properties
Accessible surface: 357.896	Positive charged surface: 121.785	Negative charged surface: 164.633	Volume: 163.25
Hydrophobic surface: 272.613	Hydrophilic surface: 85.283

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.