MMsINC Database Search


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MMsINC code: MMs02299361

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

S(CCC(O)=O)c1cc(ccc1OC)-c1ccccc1

InChI:

InChI=1/C16H16O3S/c1-19-14-8-7-13(12-5-3-2-4-6-12)11-15(14)20-10-9-16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.381 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -4.7608	SlogP: 3.929	Reactive groups: 0

Topological Properties
Globularity: 0.0137668	Sterimol/B1: 2.37101	Sterimol/B2: 2.37381	Sterimol/B3: 2.37748
Sterimol/B4: 11.0018	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 533.759	Positive charged surface: 304.698	Negative charged surface: 217.99	Volume: 275.75
Hydrophobic surface: 400.396	Hydrophilic surface: 133.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02299362
NCID-ZINC01662634