MMsINC Database Search


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MMsINC code: MMs03664457

Type: Neutral
Formula: C₁₆H₁₈OS

SMILES:

S(=O)(C(c1ccc(cc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C16H18OS/c1-12-4-8-14(9-5-12)16(18(3)17)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4734 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -4.33483	SlogP: 3.86684	Reactive groups: 0

Topological Properties
Globularity: 0.170938	Sterimol/B1: 2.48984	Sterimol/B2: 3.731	Sterimol/B3: 3.95158
Sterimol/B4: 8.00037	Sterimol/L: 13.8726

Surface and Volume Properties
Accessible surface: 493.863	Positive charged surface: 298.41	Negative charged surface: 195.453	Volume: 262.25
Hydrophobic surface: 472.869	Hydrophilic surface: 20.994

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.