MMsINC Database Search


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MMsINC code: MMs02650375

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C16H18O2S/c1-16(2,3)13-9-11-15(12-10-13)19(17,18)14-7-5-4-6-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6207 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -5.36901	SlogP: 3.8169	Reactive groups: 0

Topological Properties
Globularity: 0.136709	Sterimol/B1: 2.8982	Sterimol/B2: 3.82678	Sterimol/B3: 4.34716
Sterimol/B4: 4.47474	Sterimol/L: 14.0857

Surface and Volume Properties
Accessible surface: 499.793	Positive charged surface: 263.394	Negative charged surface: 236.399	Volume: 270.375
Hydrophobic surface: 389.01	Hydrophilic surface: 110.783

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.