MMsINC Database Search


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MMsINC code: MMs03320998

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(Cc1ccccc1)CCC(=O)C

InChI:

InChI=1/C11H14O2S/c1-10(12)7-8-14(13)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.376 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.83972	SlogP: 2.1808	Reactive groups: 1

Topological Properties
Globularity: 0.0543425	Sterimol/B1: 2.3654	Sterimol/B2: 3.60875	Sterimol/B3: 3.70969
Sterimol/B4: 3.72476	Sterimol/L: 15.2389

Surface and Volume Properties
Accessible surface: 442.364	Positive charged surface: 274.885	Negative charged surface: 167.478	Volume: 207.5
Hydrophobic surface: 378.662	Hydrophilic surface: 63.702

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.