MMsINC Database Search


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MMsINC code: MMs00520098

Type: Neutral
Formula: C₁₅H₁₆O₃S

SMILES:

s1cccc1C1C2=C(OC(=O)C1)CC(CC2=O)(C)C

InChI:

InChI=1/C15H16O3S/c1-15(2)7-10(16)14-9(12-4-3-5-19-12)6-13(17)18-11(14)8-15/h3-5,9H,6-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5753 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -3.91748	SlogP: 3.4218	Reactive groups: 1

Topological Properties
Globularity: 0.161485	Sterimol/B1: 2.27698	Sterimol/B2: 3.44962	Sterimol/B3: 4.93114
Sterimol/B4: 6.96175	Sterimol/L: 12.2808

Surface and Volume Properties
Accessible surface: 460.174	Positive charged surface: 259.698	Negative charged surface: 200.476	Volume: 254.5
Hydrophobic surface: 345.426	Hydrophilic surface: 114.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.