MMsINC Database Search


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MMsINC code: MMs00499619

Type: Neutral
Formula: C₁₃H₁₆O₃S

SMILES:

s1cccc1C1OC(=O)C(C)(C)C(=O)C1(C)C

InChI:

InChI=1/C13H16O3S/c1-12(2)9(8-6-5-7-17-8)16-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0986 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -2.62439	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.200747	Sterimol/B1: 2.43044	Sterimol/B2: 3.42472	Sterimol/B3: 4.01849
Sterimol/B4: 6.57869	Sterimol/L: 11.5989

Surface and Volume Properties
Accessible surface: 415.237	Positive charged surface: 227.313	Negative charged surface: 187.924	Volume: 235.5
Hydrophobic surface: 289.885	Hydrophilic surface: 125.352

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.