MMsINC Database Search


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MMsINC code: MMs02347994

Type: Neutral
Formula: C₁₆H₁₈OS

SMILES:

S(C(CCCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18OS/c17-13-7-12-16(14-8-3-1-4-9-14)18-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5094 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -4.37518	SlogP: 4.388	Reactive groups: 0

Topological Properties
Globularity: 0.164385	Sterimol/B1: 2.42131	Sterimol/B2: 3.53584	Sterimol/B3: 3.93301
Sterimol/B4: 8.44422	Sterimol/L: 13.994

Surface and Volume Properties
Accessible surface: 506.42	Positive charged surface: 313.434	Negative charged surface: 192.987	Volume: 265
Hydrophobic surface: 433.703	Hydrophilic surface: 72.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.