MMsINC Database Search


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MMsINC code: MMs02137794

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1232 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.61821	SlogP: 3.75308	Reactive groups: 0

Topological Properties
Globularity: 0.171385	Sterimol/B1: 2.73596	Sterimol/B2: 4.39976	Sterimol/B3: 5.02681
Sterimol/B4: 6.13638	Sterimol/L: 14.2951

Surface and Volume Properties
Accessible surface: 485.098	Positive charged surface: 261.223	Negative charged surface: 223.875	Volume: 268.375
Hydrophobic surface: 440.234	Hydrophilic surface: 44.864

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.