MMsINC Database Search


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MMsINC code: MMs00288093

Type: Neutral
Formula: C₁₆H₁₈O₄S

SMILES:

S(Oc1ccccc1OC)(=O)(=O)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5883 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.32745	SlogP: 3.38816	Reactive groups: 0

Topological Properties
Globularity: 0.0968358	Sterimol/B1: 3.06918	Sterimol/B2: 3.81793	Sterimol/B3: 4.02499
Sterimol/B4: 5.32571	Sterimol/L: 15.0841

Surface and Volume Properties
Accessible surface: 522.208	Positive charged surface: 323.021	Negative charged surface: 199.186	Volume: 284.625
Hydrophobic surface: 487.369	Hydrophilic surface: 34.839

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.