MMsINC Database Search


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MMsINC code: MMs00745359

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(CCOc1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18O2S/c1-13-6-8-16(9-7-13)19-11-10-18-15-5-3-4-14(12-15)17-2/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7134 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.7753	SlogP: 4.17472	Reactive groups: 0

Topological Properties
Globularity: 0.00660035	Sterimol/B1: 2.37814	Sterimol/B2: 2.51227	Sterimol/B3: 2.627
Sterimol/B4: 5.28657	Sterimol/L: 19.1548

Surface and Volume Properties
Accessible surface: 552.724	Positive charged surface: 345.709	Negative charged surface: 207.015	Volume: 278.125
Hydrophobic surface: 501.919	Hydrophilic surface: 50.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.