MMsINC Database Search


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MMsINC code: MMs02161410

Type: Neutral
Formula: C₁₆H₁₂O₃S

SMILES:

s1c(ccc1C#CCOC(=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H12O3S/c1-12(17)15-10-9-14(20-15)8-5-11-19-16(18)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5122 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -4.73461	SlogP: 3.15921	Reactive groups: 0

Topological Properties
Globularity: 0.00435418	Sterimol/B1: 2.26521	Sterimol/B2: 2.37679	Sterimol/B3: 2.51216
Sterimol/B4: 6.91252	Sterimol/L: 18.0454

Surface and Volume Properties
Accessible surface: 552.16	Positive charged surface: 265.508	Negative charged surface: 286.652	Volume: 270
Hydrophobic surface: 443.325	Hydrophilic surface: 108.835

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.