MMsINC Database Search


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MMsINC code: MMs01084776

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(c1cc(ccc1C)C)c1ccccc1CC

InChI:

InChI=1/C16H18O2S/c1-4-14-7-5-6-8-15(14)19(17,18)16-11-12(2)9-10-13(16)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2178 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.65951	SlogP: 3.69861	Reactive groups: 0

Topological Properties
Globularity: 0.164985	Sterimol/B1: 2.23756	Sterimol/B2: 2.83937	Sterimol/B3: 4.98969
Sterimol/B4: 8.26484	Sterimol/L: 12.8436

Surface and Volume Properties
Accessible surface: 477.962	Positive charged surface: 257.908	Negative charged surface: 220.054	Volume: 269
Hydrophobic surface: 408.015	Hydrophilic surface: 69.947

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.