MMsINC Database Search


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MMsINC code: MMs02870056

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(=O)(=O)(\C=C\c1ccccc1)CCCC

InChI:

InChI=1/C12H16O2S/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3679 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.78638	SlogP: 2.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0473696	Sterimol/B1: 2.72202	Sterimol/B2: 3.87872	Sterimol/B3: 3.91326
Sterimol/B4: 4.878	Sterimol/L: 15.9286

Surface and Volume Properties
Accessible surface: 467.708	Positive charged surface: 267.314	Negative charged surface: 200.394	Volume: 224.25
Hydrophobic surface: 384.787	Hydrophilic surface: 82.921

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.