MMsINC Database Search


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MMsINC code: MMs02222071

Type: Neutral
Formula: C₁₆H₁₈OS

SMILES:

S(c1ccccc1C(O)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18OS/c1-12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)16(2,3)17/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4544 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -5.1295	SlogP: 4.68512	Reactive groups: 0

Topological Properties
Globularity: 0.111809	Sterimol/B1: 3.53835	Sterimol/B2: 3.80215	Sterimol/B3: 4.0038
Sterimol/B4: 5.29232	Sterimol/L: 14.0987

Surface and Volume Properties
Accessible surface: 489.848	Positive charged surface: 287.237	Negative charged surface: 202.612	Volume: 264.375
Hydrophobic surface: 409.389	Hydrophilic surface: 80.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.