MMsINC Database Search


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MMsINC code: MMs01973446

Type: Neutral
Formula: C₁₆H₁₈OS

SMILES:

S(=O)(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H18OS/c1-11-5-7-15(9-13(11)3)18(17)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2456 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -5.39459	SlogP: 4.08698	Reactive groups: 0

Topological Properties
Globularity: 0.121139	Sterimol/B1: 2.19834	Sterimol/B2: 3.4177	Sterimol/B3: 5.04439
Sterimol/B4: 5.94387	Sterimol/L: 14.0471

Surface and Volume Properties
Accessible surface: 503.092	Positive charged surface: 298.359	Negative charged surface: 204.733	Volume: 266.125
Hydrophobic surface: 456.611	Hydrophilic surface: 46.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.