MMsINC Database Search


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MMsINC code: MMs02934069

Type: Neutral
Formula: C₁₅H₁₆O₄S

SMILES:

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

InChI:

InChI=1/C15H16O4S/c1-11-8-12(2)10-14(9-11)19-20(16,17)15-6-4-13(18-3)5-7-15/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9378 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -4.48043	SlogP: 3.07974	Reactive groups: 0

Topological Properties
Globularity: 0.0969159	Sterimol/B1: 2.27259	Sterimol/B2: 2.49478	Sterimol/B3: 4.63481
Sterimol/B4: 8.49345	Sterimol/L: 14.1053

Surface and Volume Properties
Accessible surface: 497.144	Positive charged surface: 291.629	Negative charged surface: 205.514	Volume: 267.875
Hydrophobic surface: 416.491	Hydrophilic surface: 80.653

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.