MMsINC Database Search


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MMsINC code: MMs02330990

Type: Neutral
Formula: C₁₀H₁₄O₂S

SMILES:

s1c(ccc1C)C(OCCCC)=O

InChI:

InChI=1/C10H14O2S/c1-3-4-7-12-10(11)9-6-5-8(2)13-9/h5-6H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5574 kcal/mol

Physical Properties
Molecular Weight: 198.286 g/mol	logS: -2.93087	SlogP: 3.01342	Reactive groups: 0

Topological Properties
Globularity: 0.0189601	Sterimol/B1: 2.37518	Sterimol/B2: 2.51253	Sterimol/B3: 2.95191
Sterimol/B4: 5.04916	Sterimol/L: 15.3256

Surface and Volume Properties
Accessible surface: 435.388	Positive charged surface: 264.745	Negative charged surface: 170.643	Volume: 198.25
Hydrophobic surface: 373.289	Hydrophilic surface: 62.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.