MMsINC Database Search


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MMsINC code: MMs02630469

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C14H14O2S/c1-11-8-9-14(12(2)10-11)17(15,16)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2822 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.98382	SlogP: 3.13624	Reactive groups: 0

Topological Properties
Globularity: 0.153554	Sterimol/B1: 2.42937	Sterimol/B2: 4.16251	Sterimol/B3: 4.18635
Sterimol/B4: 5.59309	Sterimol/L: 13.0591

Surface and Volume Properties
Accessible surface: 441.996	Positive charged surface: 221.006	Negative charged surface: 220.99	Volume: 232.875
Hydrophobic surface: 387.533	Hydrophilic surface: 54.463

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.