MMsINC Database Search


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MMsINC code: MMs02868976

Type: Neutral
Formula: C₁₆H₁₈O₄S

SMILES:

S(Oc1cc(cc(c1)C)CC)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H18O4S/c1-4-13-9-12(2)10-15(11-13)20-21(17,18)16-7-5-14(19-3)6-8-16/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7464 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.99565	SlogP: 3.33369	Reactive groups: 0

Topological Properties
Globularity: 0.145476	Sterimol/B1: 2.36042	Sterimol/B2: 2.49802	Sterimol/B3: 5.31905
Sterimol/B4: 9.09468	Sterimol/L: 13.9847

Surface and Volume Properties
Accessible surface: 523.17	Positive charged surface: 318.048	Negative charged surface: 205.122	Volume: 284.875
Hydrophobic surface: 418.396	Hydrophilic surface: 104.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.