MMsINC Database Search


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MMsINC code: MMs02660671

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

S(c1ccccc1C(OCC)=O)c1ccccc1OC

InChI:

InChI=1/C16H16O3S/c1-3-19-16(17)12-8-4-6-10-14(12)20-15-11-7-5-9-13(15)18-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2475 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.98946	SlogP: 4.0231	Reactive groups: 0

Topological Properties
Globularity: 0.150614	Sterimol/B1: 2.61111	Sterimol/B2: 4.62306	Sterimol/B3: 4.94138
Sterimol/B4: 6.44108	Sterimol/L: 15.7421

Surface and Volume Properties
Accessible surface: 536.129	Positive charged surface: 353.691	Negative charged surface: 182.438	Volume: 277.5
Hydrophobic surface: 460.092	Hydrophilic surface: 76.037

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.