MMsINC Database Search


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MMsINC code: MMs00019812

Type: Neutral
Formula: C₁₆H₁₈OS

SMILES:

s1cccc1C(=O)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C16H18OS/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-7-6-8-18-14/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9546 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -5.63396	SlogP: 4.5212	Reactive groups: 0

Topological Properties
Globularity: 0.131778	Sterimol/B1: 3.70802	Sterimol/B2: 4.62826	Sterimol/B3: 4.65107
Sterimol/B4: 4.94224	Sterimol/L: 13.4005

Surface and Volume Properties
Accessible surface: 472.224	Positive charged surface: 248.018	Negative charged surface: 224.205	Volume: 262.625
Hydrophobic surface: 447.103	Hydrophilic surface: 25.121

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.